[2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium

C63H70ClN4O8S+ — CID 159846124

IUPAC[2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3)c(C)c(/C=C/C=C3/N(CCCCCC(=O)NCCCCCC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
InChIInChI=1S/C63H69ClN4O8S/c1-8-66(9-2)47-30-33-51-58(38-47)76-57(42(3)61(51)44-20-13-10-14-21-44)23-19-24-59-63(5,6)54-41-50(77(72,73)74)32-35-56(54)67(59)37-18-12-16-25-60(70)65-36-17-11-15-22-48(69)39-52-43(4)68(55-34-31-49(75-7)40-53(52)55)62(71)45-26-28-46(64)29-27-45/h10,13-14,19-21,23-24,26-35,38,40-41H,8-9,11-12,15-18,22,25,36-37,39H2,1-7H3,(H-,65,70,72,73,74)/p+1
InChIKeyYKURCWPQBVBBFP-UHFFFAOYSA-O
MW1078.79 g/mol
LogP12.78
Rot. Bonds22

About [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium

[2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium (PubChem CID 159846124) has the molecular formula C63H70ClN4O8S+ and a molecular weight of 1078.79 g/mol. Its IUPAC name is [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium.

Molecular Properties

Compound Name[2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
PubChem CID159846124
Molecular FormulaC63H70ClN4O8S+
Molecular Weight1078.79 g/mol
Exact Mass1077.46
IUPAC Name[2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3)c(C)c(/C=C/C=C3/N(CCCCCC(=O)NCCCCCC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
InChIInChI=1S/C63H69ClN4O8S/c1-8-66(9-2)47-30-33-51-58(38-47)76-57(42(3)61(51)44-20-13-10-14-21-44)23-19-24-59-63(5,6)54-41-50(77(72,73)74)32-35-56(54)67(59)37-18-12-16-25-60(70)65-36-17-11-15-22-48(69)39-52-43(4)68(55-34-31-49(75-7)40-53(52)55)62(71)45-26-28-46(64)29-27-45/h10,13-14,19-21,23-24,26-35,38,40-41H,8-9,11-12,15-18,22,25,36-37,39H2,1-7H3,(H-,65,70,72,73,74)/p+1
InChIKeyYKURCWPQBVBBFP-UHFFFAOYSA-O
XLogP12.78
TPSA151.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.79
LogP ≤ 512.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
CID 135903075
[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
CID 123252308
[2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
CID 123459728
N-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butyl]-2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindol-5-yl]acetamide
CID 59342795
[7-[[6-[5-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]pentylamino]-6-oxohexyl]-ethylamino]-9-cyanoxanthen-3-ylidene]-diethylazanium chloride
CID 71665220
sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione
CID 159038415
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
[9-[4-[5-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]pentylsulfonyl]-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 158268267
[4-tert-butyl-2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(6-methylhept-6-enyl)-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-diethylazanium;ethane
CID 145127876
(2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
CID 140697347
[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium
CID 140697123
[9-[4-[3-[2-[2-[2-[8-[[2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetyl]amino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]-3-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 158163410

Frequently Asked Questions

What is the IUPAC name of [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium?
The IUPAC name of [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium (CID 159846124) is [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium.
What is the SMILES notation for [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium?
The canonical SMILES for [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2c(-c3ccccc3)c(C)c(/C=C/C=C3/N(CCCCCC(=O)NCCCCCC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1.
What is the InChIKey of [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium?
The InChIKey is YKURCWPQBVBBFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H69ClN4O8S/c1-8-66(9-2)47-30-33-51-58(38-47)76-57(42(3)61(51)44-20-13-10-14-21-44)23-19-24-59-63(5,6)54-41-50(77(72,73)74)32-35-56(54)67(59)37-18-12-16-25-60(70)65-36-17-11-15-22-48(69)39-52-43(4)68(55-34-31-49(75-7)40-53(52)55)62(71)45-26-28-46(64)29-27-45/h10,13-14,19-21,23-24,26-35,38,40-41H,8-9,11-12,15-18,22,25,36-37,39H2,1-7H3,(H-,65,70,72,73,74)/p+1.
What are the key properties of [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium?
[2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium has a molecular weight of 1078.79 g/mol, XLogP of 12.78, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E,3E)-3-[1-[6-[[7-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-6-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium is sourced from PubChem (CID 159846124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).