4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

C28H36N3O3S+ — CID 167693590

IUPAC4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C2/Cc3ccc(N)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc(N)cc21
InChIInChI=1S/C28H35N3O3S/c1-27(2)20(16-19-10-11-21(29)17-23(19)27)8-7-9-26-28(3,4)24-18-22(30)12-13-25(24)31(26)14-5-6-15-35(32,33)34/h7-13,17-18H,5-6,14-16,29-30H2,1-4H3/p+1/b9-7+,20-8-
InChIKeyOZQOCSNPQLFEDO-FVHOXEJOSA-O
MW494.68 g/mol
LogP4.91
Rot. Bonds7

About 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 167693590) has the molecular formula C28H36N3O3S+ and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID167693590
Molecular FormulaC28H36N3O3S+
Molecular Weight494.68 g/mol
Exact Mass494.25
IUPAC Name4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C2/Cc3ccc(N)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc(N)cc21
InChIInChI=1S/C28H35N3O3S/c1-27(2)20(16-19-10-11-21(29)17-23(19)27)8-7-9-26-28(3,4)24-18-22(30)12-13-25(24)31(26)14-5-6-15-35(32,33)34/h7-13,17-18H,5-6,14-16,29-30H2,1-4H3/p+1/b9-7+,20-8-
InChIKeyOZQOCSNPQLFEDO-FVHOXEJOSA-O
XLogP4.91
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[(2E)-2-[3-[3,3-dimethyl-5-[methyl(4-sulfobutyl)amino]-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-[methyl(4-sulfobutyl)amino]indol-1-yl]butane-1-sulfonic acid
CID 59098544
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
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid
CID 76652552
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
4-[5-chloro-2-[3-[5-chloro-3,3-dimethyl-1-(4-pyridin-1-ium-1-yloxysulfonylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58705001
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-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 59100390
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (CID 167693590) is 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C=C2/Cc3ccc(N)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc(N)cc21.
What is the InChIKey of 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is OZQOCSNPQLFEDO-FVHOXEJOSA-O. The full InChI is InChI=1S/C28H35N3O3S/c1-27(2)20(16-19-10-11-21(29)17-23(19)27)8-7-9-26-28(3,4)24-18-22(30)12-13-25(24)31(26)14-5-6-15-35(32,33)34/h7-13,17-18H,5-6,14-16,29-30H2,1-4H3/p+1/b9-7+,20-8-.
What are the key properties of 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 494.68 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-[(E,3Z)-3-(5-amino-3,3-dimethyl-1H-inden-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 167693590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).