4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid

C31H31N2O11S2+ — CID 59141760

IUPAC4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C2=c3ccc4c(c3Oc3c2ccc2c3CCCN2CCS(=O)(=O)O)CCC[N+]=4CCS(=O)(=O)O)c(C(=O)O)c1
InChIInChI=1S/C31H30N2O11S2/c34-30(35)18-5-6-19(24(17-18)31(36)37)27-22-7-9-25-20(3-1-11-32(25)13-15-45(38,39)40)28(22)44-29-21-4-2-12-33(14-16-46(41,42)43)26(21)10-8-23(27)29/h5-10,17H,1-4,11-16H2,(H3-,34,35,36,37,38,39,40,41,42,43)/p+1
InChIKeyALXVQEJZIGVRHE-UHFFFAOYSA-O
MW671.73 g/mol
LogP1.40
Rot. Bonds9

About 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid

4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59141760) has the molecular formula C31H31N2O11S2+ and a molecular weight of 671.73 g/mol. Its IUPAC name is 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid
PubChem CID59141760
Molecular FormulaC31H31N2O11S2+
Molecular Weight671.73 g/mol
Exact Mass671.14
IUPAC Name4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C2=c3ccc4c(c3Oc3c2ccc2c3CCCN2CCS(=O)(=O)O)CCC[N+]=4CCS(=O)(=O)O)c(C(=O)O)c1
InChIInChI=1S/C31H30N2O11S2/c34-30(35)18-5-6-19(24(17-18)31(36)37)27-22-7-9-25-20(3-1-11-32(25)13-15-45(38,39)40)28(22)44-29-21-4-2-12-33(14-16-46(41,42)43)26(21)10-8-23(27)29/h5-10,17H,1-4,11-16H2,(H3-,34,35,36,37,38,39,40,41,42,43)/p+1
InChIKeyALXVQEJZIGVRHE-UHFFFAOYSA-O
XLogP1.40
TPSA198.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.73
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

2-(8,18-dimethyl-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl)-5-fluorosulfonylbenzenesulfonate;hydrate
CID 102601944
3,6-dichloro-2-(7,17-diethyl-2-oxa-17-aza-7-azoniapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid
CID 21303889
5-methyl-2-(23-oxa-31-aza-15-azonianonacyclo[25.7.1.111,15.02,25.05,24.07,22.010,21.031,35.019,36]hexatriaconta-1(35),2(25),3,5(24),6,8,10,15(36),19,21,26-undecaen-6-yl)benzoic acid
CID 166491608
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 12065190
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
10,24-bis(3-chloropropyl)-17-(2-methylphenyl)spiro[24-aza-10-azoniaheptacyclo[16.12.0.03,16.05,14.06,11.020,29.023,28]triaconta-1(18),3,5,10,12,14,16,19,21,23(28),29-undecaene-2,9'-xanthene]
CID 175669932
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-propan-2-ylbenzoic acid
CID 153385246
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 131952920
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
CID 12065189
2-(8-methylidene-3-oxa-22-azahexacyclo[15.8.1.02,15.04,13.05,10.022,26]hexacosa-1(26),2(15),4,6,9,11,13,16-octaen-14-yl)terephthalic acid
CID 118145799
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile
CID 158049217

Frequently Asked Questions

What is the IUPAC name of 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid (CID 59141760) is 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C2=c3ccc4c(c3Oc3c2ccc2c3CCCN2CCS(=O)(=O)O)CCC[N+]=4CCS(=O)(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is ALXVQEJZIGVRHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30N2O11S2/c34-30(35)18-5-6-19(24(17-18)31(36)37)27-22-7-9-25-20(3-1-11-32(25)13-15-45(38,39)40)28(22)44-29-21-4-2-12-33(14-16-46(41,42)43)26(21)10-8-23(27)29/h5-10,17H,1-4,11-16H2,(H3-,34,35,36,37,38,39,40,41,42,43)/p+1.
What are the key properties of 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid?
4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 671.73 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,18-bis(2-sulfoethyl)-2-oxa-18-aza-8-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,8,10,12,15,17(22)-heptaen-13-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59141760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).