2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid

C43H49Br2N4O10+ — CID 20827901

IUPAC2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCC(=O)NC(CC(=O)O)C(=O)O)c3cc(Br)ccc3C2(C)C)=[N+](CCCC(=O)NC(CC(=O)O)C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C43H48Br2N4O10/c1-42(2)28-18-16-26(44)22-32(28)48(20-10-14-36(50)46-30(40(56)57)24-38(52)53)34(42)12-8-6-5-7-9-13-35-43(3,4)29-19-17-27(45)23-33(29)49(35)21-11-15-37(51)47-31(41(58)59)25-39(54)55/h5-9,12-13,16-19,22-23,30-31H,10-11,14-15,20-21,24-25H2,1-4H3,(H5-,46,47,50,51,52,53,54,55,56,57,58,59)/p+1
InChIKeyPSGKOJFJELEKNQ-UHFFFAOYSA-O
MW941.69 g/mol
LogP6.59
Rot. Bonds20

About 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid

2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid (PubChem CID 20827901) has the molecular formula C43H49Br2N4O10+ and a molecular weight of 941.69 g/mol. Its IUPAC name is 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid
PubChem CID20827901
Molecular FormulaC43H49Br2N4O10+
Molecular Weight941.69 g/mol
Exact Mass939.18
IUPAC Name2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCC(=O)NC(CC(=O)O)C(=O)O)c3cc(Br)ccc3C2(C)C)=[N+](CCCC(=O)NC(CC(=O)O)C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C43H48Br2N4O10/c1-42(2)28-18-16-26(44)22-32(28)48(20-10-14-36(50)46-30(40(56)57)24-38(52)53)34(42)12-8-6-5-7-9-13-35-43(3,4)29-19-17-27(45)23-33(29)49(35)21-11-15-37(51)47-31(41(58)59)25-39(54)55/h5-9,12-13,16-19,22-23,30-31H,10-11,14-15,20-21,24-25H2,1-4H3,(H5-,46,47,50,51,52,53,54,55,56,57,58,59)/p+1
InChIKeyPSGKOJFJELEKNQ-UHFFFAOYSA-O
XLogP6.59
TPSA213.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.69
LogP ≤ 56.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid with MolForge

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Related Compounds

2-[5-[6-bromo-2-[7-[1,1-dimethyl-3-[4-(trioxidanylsulfanyl)butyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]pentanoylamino]butanedioic acid
CID 72626689
2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid
CID 76569683
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
4-[2-[5-[1-(4-hydroxypent-4-enyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butanoic acid;oxidooxy carboniodidate
CID 160945727
2-[3-[2-[7-[3-[3-[(1-carboxy-3-oxopropan-2-yl)amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoylamino]butanedioic acid
CID 173484529
(2E)-2-[(2E,4E,6E)-7-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-(3-phenylpropyl)indole
CID 122534553
N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
CID 59027358
3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 58265033
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]azanium dichloride
CID 167994860
2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid
CID 59875400

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid?
The IUPAC name of 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid (CID 20827901) is 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid.
What is the SMILES notation for 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid?
The canonical SMILES for 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCC(=O)NC(CC(=O)O)C(=O)O)c3cc(Br)ccc3C2(C)C)=[N+](CCCC(=O)NC(CC(=O)O)C(=O)O)c2cc(Br)ccc21.
What is the InChIKey of 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid?
The InChIKey is PSGKOJFJELEKNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H48Br2N4O10/c1-42(2)28-18-16-26(44)22-32(28)48(20-10-14-36(50)46-30(40(56)57)24-38(52)53)34(42)12-8-6-5-7-9-13-35-43(3,4)29-19-17-27(45)23-33(29)49(35)21-11-15-37(51)47-31(41(58)59)25-39(54)55/h5-9,12-13,16-19,22-23,30-31H,10-11,14-15,20-21,24-25H2,1-4H3,(H5-,46,47,50,51,52,53,54,55,56,57,58,59)/p+1.
What are the key properties of 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid?
2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid has a molecular weight of 941.69 g/mol, XLogP of 6.59, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid is sourced from PubChem (CID 20827901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).