2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C35H44N3O15S5+ — CID 148914713

IUPAC2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
SMILESCC1(C)C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(N)cc21
InChIInChI=1S/C35H43N3O15S5/c1-34(2)27-20-23(36)10-12-28(27)37(15-6-18-55(42,43)44)31(34)8-4-9-32-35(3,14-5-17-54(39,40)41)33-26-21-24(57(48,49)50)22-30(58(51,52)53)25(26)11-13-29(33)38(32)16-7-19-56(45,46)47/h4,8-13,20-22H,5-7,14-19,36H2,1-3H3,(H4-,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53)/p+1
InChIKeyPJHXIQUBSKRBKD-UHFFFAOYSA-O
MW907.08 g/mol
LogP3.73
Rot. Bonds16

About 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 148914713) has the molecular formula C35H44N3O15S5+ and a molecular weight of 907.08 g/mol. Its IUPAC name is 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
PubChem CID148914713
Molecular FormulaC35H44N3O15S5+
Molecular Weight907.08 g/mol
Exact Mass906.14
IUPAC Name2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
SMILESCC1(C)C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(N)cc21
InChIInChI=1S/C35H43N3O15S5/c1-34(2)27-20-23(36)10-12-28(27)37(15-6-18-55(42,43)44)31(34)8-4-9-32-35(3,14-5-17-54(39,40)41)33-26-21-24(57(48,49)50)22-30(58(51,52)53)25(26)11-13-29(33)38(32)16-7-19-56(45,46)47/h4,8-13,20-22H,5-7,14-19,36H2,1-3H3,(H4-,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53)/p+1
InChIKeyPJHXIQUBSKRBKD-UHFFFAOYSA-O
XLogP3.73
TPSA304.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.08
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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-[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
(2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid
CID 176555543
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
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-[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
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-[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
(2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid
CID 175629894
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
6-[2-[7-[3-(2-methoxyethyl)-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 123562166
(2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 89412485

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The IUPAC name of 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 148914713) is 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.
What is the SMILES notation for 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The canonical SMILES for 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is CC1(C)C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(N)cc21.
What is the InChIKey of 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The InChIKey is PJHXIQUBSKRBKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H43N3O15S5/c1-34(2)27-20-23(36)10-12-28(27)37(15-6-18-55(42,43)44)31(34)8-4-9-32-35(3,14-5-17-54(39,40)41)33-26-21-24(57(48,49)50)22-30(58(51,52)53)25(26)11-13-29(33)38(32)16-7-19-56(45,46)47/h4,8-13,20-22H,5-7,14-19,36H2,1-3H3,(H4-,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53)/p+1.
What are the key properties of 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 907.08 g/mol, XLogP of 3.73, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 148914713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).