CID 91351534

C37H44BBrClN2O5S+ — CID 91351534

IUPAC—
SMILES[B]c1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCOS(=O)(=O)O)c4ccc(Br)cc4C3(C)C)=C1Cl)N2CCCOC
InChIInChI=1S/C37H43BBrClN2O5S/c1-36(2)29-23-27(38)13-15-31(29)41(19-7-21-46-5)33(36)17-11-25-9-6-10-26(35(25)40)12-18-34-37(3,4)30-24-28(39)14-16-32(30)42(34)20-8-22-47-48(43,44)45/h11-18,23-24H,6-10,19-22H2,1-5H3/p+1
InChIKeyHGAURAJRTUUUJM-UHFFFAOYSA-O
MW755.00 g/mol
LogP7.71
Rot. Bonds12

About CID 91351534

CID 91351534 (PubChem CID 91351534) has the molecular formula C37H44BBrClN2O5S+ and a molecular weight of 755.00 g/mol.

Molecular Properties

Compound NameCID 91351534
PubChem CID91351534
Molecular FormulaC37H44BBrClN2O5S+
Molecular Weight755.00 g/mol
Exact Mass753.19
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCOS(=O)(=O)O)c4ccc(Br)cc4C3(C)C)=C1Cl)N2CCCOC
InChIInChI=1S/C37H43BBrClN2O5S/c1-36(2)29-23-27(38)13-15-31(29)41(19-7-21-46-5)33(36)17-11-25-9-6-10-26(35(25)40)12-18-34-37(3,4)30-24-28(39)14-16-32(30)42(34)20-8-22-47-48(43,44)45/h11-18,23-24H,6-10,19-22H2,1-5H3/p+1
InChIKeyHGAURAJRTUUUJM-UHFFFAOYSA-O
XLogP7.71
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.00
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(2Z)-5-bromo-2-[(2Z)-2-[3-[(E)-2-(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole iodide
CID 175376678
4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58332507
3-[(2E)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-(5-chloro-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 153427899
(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-5-iodo-3,3-dimethylindole
CID 58332571
sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 178184112
4-[5-carboxy-2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;hydron
CID 74405888
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10259348
2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102528077
2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine
CID 72523830
4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-methylsulfonylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 91122214
2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid
CID 90918929
2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine
CID 72523833

Frequently Asked Questions

What is the IUPAC name of CID 91351534?
The IUPAC name of CID 91351534 (CID 91351534) is not available.
What is the SMILES notation for CID 91351534?
The canonical SMILES for CID 91351534 is [B]c1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCOS(=O)(=O)O)c4ccc(Br)cc4C3(C)C)=C1Cl)N2CCCOC.
What is the InChIKey of CID 91351534?
The InChIKey is HGAURAJRTUUUJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H43BBrClN2O5S/c1-36(2)29-23-27(38)13-15-31(29)41(19-7-21-46-5)33(36)17-11-25-9-6-10-26(35(25)40)12-18-34-37(3,4)30-24-28(39)14-16-32(30)42(34)20-8-22-47-48(43,44)45/h11-18,23-24H,6-10,19-22H2,1-5H3/p+1.
What are the key properties of CID 91351534?
CID 91351534 has a molecular weight of 755.00 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91351534 is sourced from PubChem (CID 91351534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).