3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate

C29H36N3O8S2- — CID 58049229

IUPAC3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate
SMILESCC(=O)CCCN1c2cc3c(cc2C(CS(=O)(=O)[O-])CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCS(=O)(=O)[O-])CCC2
InChIInChI=1S/C29H37N3O8S2/c1-19(33)7-4-11-32-26-16-28-24(14-22(26)21(17-29(32,2)3)18-42(37,38)39)30-23-13-20-8-5-9-31(10-6-12-41(34,35)36)25(20)15-27(23)40-28/h13-16,21H,4-12,17-18H2,1-3H3,(H-,34,35,36,37,38,39)/p-1
InChIKeyMTDGRYQFGRQBPH-UHFFFAOYSA-M
MW618.75 g/mol
LogP2.10
Rot. Bonds10

About 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate

3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate (PubChem CID 58049229) has the molecular formula C29H36N3O8S2- and a molecular weight of 618.75 g/mol. Its IUPAC name is 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate
PubChem CID58049229
Molecular FormulaC29H36N3O8S2-
Molecular Weight618.75 g/mol
Exact Mass618.19
IUPAC Name3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate
SMILESCC(=O)CCCN1c2cc3c(cc2C(CS(=O)(=O)[O-])CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCS(=O)(=O)[O-])CCC2
InChIInChI=1S/C29H37N3O8S2/c1-19(33)7-4-11-32-26-16-28-24(14-22(26)21(17-29(32,2)3)18-42(37,38)39)30-23-13-20-8-5-9-31(10-6-12-41(34,35)36)25(20)15-27(23)40-28/h13-16,21H,4-12,17-18H2,1-3H3,(H-,34,35,36,37,38,39)/p-1
InChIKeyMTDGRYQFGRQBPH-UHFFFAOYSA-M
XLogP2.10
TPSA159.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate?
The IUPAC name of 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate (CID 58049229) is 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate?
The canonical SMILES for 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate is CC(=O)CCCN1c2cc3c(cc2C(CS(=O)(=O)[O-])CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCS(=O)(=O)[O-])CCC2.
What is the InChIKey of 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate?
The InChIKey is MTDGRYQFGRQBPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37N3O8S2/c1-19(33)7-4-11-32-26-16-28-24(14-22(26)21(17-29(32,2)3)18-42(37,38)39)30-23-13-20-8-5-9-31(10-6-12-41(34,35)36)25(20)15-27(23)40-28/h13-16,21H,4-12,17-18H2,1-3H3,(H-,34,35,36,37,38,39)/p-1.
What are the key properties of 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate?
3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate has a molecular weight of 618.75 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[19,19-dimethyl-20-(4-oxopentyl)-17-(sulfonatomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl]propane-1-sulfonate is sourced from PubChem (CID 58049229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).