ethyl-[2-methoxy-5-(4-sulfobutanoylamino)phenyl]-(4-methyl-1-oxidanyl-naphthalen-2-yl)carbonyl-phenylsulfanyl-azanium; methanamide; pentylcyclopropane

Systemtic Name: ethyl-[2-methoxy-5-(4-sulfobutanoylamino)phenyl]-(4-methyl-1-oxidanyl-naphthalen-2-yl)carbonyl-phenylsulfanyl-azanium; methanamide; pentylcyclopropane Openeye Name: ethyl-(1-hydroxy-4-methyl-naphthalene-2-carbonyl)-[2-methoxy-5-(4-sulfobutanoylamino)phenyl]-phenylsulfanyl-ammonium; formamide; pentylcyclopropane CAS Name: ethyl-[(1-hydroxy-4-methyl-2-naphthalenyl)-oxomethyl]-[2-methoxy-5-[(1-oxo-4-sulfobutyl)amino]phenyl]-(phenylthio)ammonium; formamide; pentylcyclopropane IUPAC Name: ethyl-(1-hydroxy-4-methylnaphthalene-2-carbonyl)-[2-methoxy-5-(4-sulfobutanoylamino)phenyl]-phenylsulfanylazanium; formamide; pentylcyclopropane Traditional Name: amylcyclopropane; ethyl-(1-hydroxy-4-methyl-2-naphthoyl)-[2-methoxy-5-(4-sulfobutanoylamino)phenyl]-(phenylthio)ammonium; formamide Formula: C40H52N3O8S2+ MolecularWeight: 766.98618

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1CC1.CC[N+](C1=C(C=CC(=C1)NC(=O)CCCS(=O)(=O)O)OC)(C(=O)C2=C(C3=CC=CC=C3C(=C2)C)O)SC4=CC=CC=C4.C(=O)N

Isomeric SMILES

CCCCCC1CC1.CC[N+](C1=C(C=CC(=C1)NC(=O)CCCS(=O)(=O)O)OC)(C(=O)C2=C(C3=CC=CC=C3C(=C2)C)O)SC4=CC=CC=C4.C(=O)N

InChI

InChI=1S/C31H32N2O7S2.C8H16.CH3NO/c1-4-33(41-23-11-6-5-7-12-23,31(36)26-19-21(2)24-13-8-9-14-25(24)30(26)35)27-20-22(16-17-28(27)40-3)32-29(34)15-10-18-42(37,38)39;1-2-3-4-5-8-6-7-8;2-1-3/h5-9,11-14,16-17,19-20H,4,10,15,18H2,1-3H3,(H2-,32,34,35,36,37,38,39);8H,2-7H2,1H3;1H,(H2,2,3)/p+1