6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid

C49H65N6O27S7+ — CID 175629811

IUPAC6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
SMILESCC1(C)C(C=CC=C2N(CCCS(=O)(=O)O)c3cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c3C2(C)CCCCCC(=O)O)=[N+](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C49H64N6O27S7/c1-48(2)39(55(20-14-41(56)53-35(29-87(74,75)76)47(61)52-18-24-86(71,72)73)36-13-12-32-33(43(36)48)27-31(88(77,78)79)28-38(32)89(80,81)82)9-7-10-40-49(3,15-6-4-5-11-42(57)58)44-34(46(60)51-17-23-85(68,69)70)25-30(45(59)50-16-22-84(65,66)67)26-37(44)54(40)19-8-21-83(62,63)64/h7,9-10,12-13,25-28,35H,4-6,8,11,14-24,29H2,1-3H3,(H11-,50,51,52,53,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1/t35-,49?/m0/s1
InChIKeyWRVRNPNFBOWWEB-CCAMIDRTSA-O
MW1394.54 g/mol
LogP0.24
Rot. Bonds32

About 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid

6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid (PubChem CID 175629811) has the molecular formula C49H65N6O27S7+ and a molecular weight of 1394.54 g/mol. Its IUPAC name is 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
PubChem CID175629811
Molecular FormulaC49H65N6O27S7+
Molecular Weight1394.54 g/mol
Exact Mass1393.19
IUPAC Name6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
SMILESCC1(C)C(C=CC=C2N(CCCS(=O)(=O)O)c3cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c3C2(C)CCCCCC(=O)O)=[N+](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C49H64N6O27S7/c1-48(2)39(55(20-14-41(56)53-35(29-87(74,75)76)47(61)52-18-24-86(71,72)73)36-13-12-32-33(43(36)48)27-31(88(77,78)79)28-38(32)89(80,81)82)9-7-10-40-49(3,15-6-4-5-11-42(57)58)44-34(46(60)51-17-23-85(68,69)70)25-30(45(59)50-16-22-84(65,66)67)26-37(44)54(40)19-8-21-83(62,63)64/h7,9-10,12-13,25-28,35H,4-6,8,11,14-24,29H2,1-3H3,(H11-,50,51,52,53,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1/t35-,49?/m0/s1
InChIKeyWRVRNPNFBOWWEB-CCAMIDRTSA-O
XLogP0.24
TPSA540.54 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.54
LogP ≤ 50.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid with MolForge

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Related Compounds

6-[1-methyl-2-[(E,3E)-3-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-1-yl]hexanoic acid
CID 176555544
6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
CID 177339164
6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629494
6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 147304276
6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123524058
6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid
CID 123277068
6-[2-[7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123390436
6-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223999
2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid
CID 175629349
6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
CID 123920163
1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 157088596
6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 89412681

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?
The IUPAC name of 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid (CID 175629811) is 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid is CC1(C)C(C=CC=C2N(CCCS(=O)(=O)O)c3cc(C(=O)NCCS(=O)(=O)O)cc(C(=O)NCCS(=O)(=O)O)c3C2(C)CCCCCC(=O)O)=[N+](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?
The InChIKey is WRVRNPNFBOWWEB-CCAMIDRTSA-O. The full InChI is InChI=1S/C49H64N6O27S7/c1-48(2)39(55(20-14-41(56)53-35(29-87(74,75)76)47(61)52-18-24-86(71,72)73)36-13-12-32-33(43(36)48)27-31(88(77,78)79)28-38(32)89(80,81)82)9-7-10-40-49(3,15-6-4-5-11-42(57)58)44-34(46(60)51-17-23-85(68,69)70)25-30(45(59)50-16-22-84(65,66)67)26-37(44)54(40)19-8-21-83(62,63)64/h7,9-10,12-13,25-28,35H,4-6,8,11,14-24,29H2,1-3H3,(H11-,50,51,52,53,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1/t35-,49?/m0/s1.
What are the key properties of 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid?
6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid has a molecular weight of 1394.54 g/mol, XLogP of 0.24, 32 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[1,1-dimethyl-3-[3-oxo-3-[[(2R)-1-oxo-3-sulfo-1-(2-sulfoethylamino)propan-2-yl]amino]propyl]-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-3-yl]hexanoic acid is sourced from PubChem (CID 175629811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).