2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid

C32H29N2O7S+ — CID 3270827

IUPAC2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(-c2c3c([n+](CC(=O)NCC(=O)O)c4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1S(=O)(=O)O
InChIInChI=1S/C32H28N2O7S/c1-41-26-15-12-21(16-27(26)42(38,39)40)30-24-13-10-19-6-2-4-8-22(19)31(24)34(18-28(35)33-17-29(36)37)32-23-9-5-3-7-20(23)11-14-25(30)32/h2-9,12,15-16H,10-11,13-14,17-18H2,1H3,(H2-,33,35,36,37,38,39,40)/p+1
InChIKeyVPLHKSGNCAPMML-UHFFFAOYSA-O
MW585.66 g/mol
LogP3.63
Rot. Bonds7

About 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid

2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid (PubChem CID 3270827) has the molecular formula C32H29N2O7S+ and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid
PubChem CID3270827
Molecular FormulaC32H29N2O7S+
Molecular Weight585.66 g/mol
Exact Mass585.17
IUPAC Name2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(-c2c3c([n+](CC(=O)NCC(=O)O)c4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1S(=O)(=O)O
InChIInChI=1S/C32H28N2O7S/c1-41-26-15-12-21(16-27(26)42(38,39)40)30-24-13-10-19-6-2-4-8-22(19)31(24)34(18-28(35)33-17-29(36)37)32-23-9-5-3-7-20(23)11-14-25(30)32/h2-9,12,15-16H,10-11,13-14,17-18H2,1H3,(H2-,33,35,36,37,38,39,40)/p+1
InChIKeyVPLHKSGNCAPMML-UHFFFAOYSA-O
XLogP3.63
TPSA133.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate
CID 44888455
2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate
CID 44888175
5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3768990
methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
CID 44888385
2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12656061
2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid
CID 3827486
3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1H-benzo[g]indole-2-carboxylic acid
CID 166154545
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
CID 3731444
2-[[4-[(4-methoxy-3-phenylbenzoyl)amino]benzoyl]amino]acetic acid
CID 75429308
(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide
CID 92769867
2-[[2-[[2-(2-methoxyphenyl)acetyl]amino]acetyl]amino]acetic acid
CID 43387619

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid (CID 3270827) is 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid is COc1ccc(-c2c3c([n+](CC(=O)NCC(=O)O)c4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid?
The InChIKey is VPLHKSGNCAPMML-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28N2O7S/c1-41-26-15-12-21(16-27(26)42(38,39)40)30-24-13-10-19-6-2-4-8-22(19)31(24)34(18-28(35)33-17-29(36)37)32-23-9-5-3-7-20(23)11-14-25(30)32/h2-9,12,15-16H,10-11,13-14,17-18H2,1H3,(H2-,33,35,36,37,38,39,40)/p+1.
What are the key properties of 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid?
2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid has a molecular weight of 585.66 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 3270827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).