butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium

C77H104N4O6+2 — CID 157449877

IUPACbutyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium
SMILESCCCC/[N+](CC)=c1\ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccc(C)cc4C3(C)C)cc(C(C)(C)C)oc-2c1.CCCCN1C(=CC=Cc2cc(C(C)(C)C)oc3cc(=[N+](CC)CC)ccc2-3)C(C)(CCCC(=O)O)c2cc(C)ccc21
InChIInChI=1S/C39H52N2O3.C38H50N2O3/c1-9-11-23-40(10-2)30-20-21-31-29(26-36(38(4,5)6)44-34(31)27-30)16-15-17-35-39(7,8)32-25-28(3)19-22-33(32)41(35)24-14-12-13-18-37(42)43;1-9-12-23-40-32-21-18-27(4)24-31(32)38(8,22-14-17-36(41)42)34(40)16-13-15-28-25-35(37(5,6)7)43-33-26-29(19-20-30(28)33)39(10-2)11-3/h15-17,19-22,25-27H,9-14,18,23-24H2,1-8H3;13,15-16,18-21,24-26H,9-12,14,17,22-23H2,1-8H3/p+2
InChIKeyBSRDIHMUGZXNNE-UHFFFAOYSA-P
MW1181.70 g/mol
LogP17.45
Rot. Bonds23

About butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium

butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium (PubChem CID 157449877) has the molecular formula C77H104N4O6+2 and a molecular weight of 1181.70 g/mol. Its IUPAC name is butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium.

Molecular Properties

Compound Namebutyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium
PubChem CID157449877
Molecular FormulaC77H104N4O6+2
Molecular Weight1181.70 g/mol
Exact Mass1180.79
IUPAC Namebutyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium
SMILESCCCC/[N+](CC)=c1\ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccc(C)cc4C3(C)C)cc(C(C)(C)C)oc-2c1.CCCCN1C(=CC=Cc2cc(C(C)(C)C)oc3cc(=[N+](CC)CC)ccc2-3)C(C)(CCCC(=O)O)c2cc(C)ccc21
InChIInChI=1S/C39H52N2O3.C38H50N2O3/c1-9-11-23-40(10-2)30-20-21-31-29(26-36(38(4,5)6)44-34(31)27-30)16-15-17-35-39(7,8)32-25-28(3)19-22-33(32)41(35)24-14-12-13-18-37(42)43;1-9-12-23-40-32-21-18-27(4)24-31(32)38(8,22-14-17-36(41)42)34(40)16-13-15-28-25-35(37(5,6)7)43-33-26-29(19-20-30(28)33)39(10-2)11-3/h15-17,19-22,25-27H,9-14,18,23-24H2,1-8H3;13,15-16,18-21,24-26H,9-12,14,17,22-23H2,1-8H3/p+2
InChIKeyBSRDIHMUGZXNNE-UHFFFAOYSA-P
XLogP17.45
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.70
LogP ≤ 517.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium with MolForge

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Related Compounds

sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 85156122
[4-[3-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-2-phenylchromen-7-ylidene]-diethylazanium
CID 91394108
(2E)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
CID 140697027
[2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
CID 140697368
[2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]azanium
CID 140697172
(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 140696911
disodium;2-[3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 139031417
[4-tert-butyl-2-[(E,3E)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
CID 135903077
[2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
CID 140789714
[2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 140697145
2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 74932837
[4-tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
CID 74932838

Frequently Asked Questions

What is the IUPAC name of butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium?
The IUPAC name of butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium (CID 157449877) is butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium.
What is the SMILES notation for butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium?
The canonical SMILES for butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium is CCCC/[N+](CC)=c1\ccc2c(C=CC=C3N(CCCCCC(=O)O)c4ccc(C)cc4C3(C)C)cc(C(C)(C)C)oc-2c1.CCCCN1C(=CC=Cc2cc(C(C)(C)C)oc3cc(=[N+](CC)CC)ccc2-3)C(C)(CCCC(=O)O)c2cc(C)ccc21.
What is the InChIKey of butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium?
The InChIKey is BSRDIHMUGZXNNE-UHFFFAOYSA-P. The full InChI is InChI=1S/C39H52N2O3.C38H50N2O3/c1-9-11-23-40(10-2)30-20-21-31-29(26-36(38(4,5)6)44-34(31)27-30)16-15-17-35-39(7,8)32-25-28(3)19-22-33(32)41(35)24-14-12-13-18-37(42)43;1-9-12-23-40-32-21-18-27(4)24-31(32)38(8,22-14-17-36(41)42)34(40)16-13-15-28-25-35(37(5,6)7)43-33-26-29(19-20-30(28)33)39(10-2)11-3/h15-17,19-22,25-27H,9-14,18,23-24H2,1-8H3;13,15-16,18-21,24-26H,9-12,14,17,22-23H2,1-8H3/p+2.
What are the key properties of butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium?
butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium has a molecular weight of 1181.70 g/mol, XLogP of 17.45, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium is sourced from PubChem (CID 157449877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).