1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide

C31H43N4O5S+ — CID 58350934

IUPAC1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide
SMILESCC[N+]1=c2cc3c(cc2C(CS(=O)(=O)N(CCO)CCO)=CC1(C)C)=Nc1cc2c(cc1O3)N(C)C(C)(C)CC2C
InChIInChI=1S/C31H43N4O5S/c1-8-35-27-16-29-25(32-24-13-22-20(2)17-30(3,4)33(7)26(22)15-28(24)40-29)14-23(27)21(18-31(35,5)6)19-41(38,39)34(9-11-36)10-12-37/h13-16,18,20,36-37H,8-12,17,19H2,1-7H3/q+1
InChIKeyJCUKJICWLCHKHG-UHFFFAOYSA-N
MW583.78 g/mol
LogP2.77
Rot. Bonds8

About 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide

1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide (PubChem CID 58350934) has the molecular formula C31H43N4O5S+ and a molecular weight of 583.78 g/mol. Its IUPAC name is 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide
PubChem CID58350934
Molecular FormulaC31H43N4O5S+
Molecular Weight583.78 g/mol
Exact Mass583.29
IUPAC Name1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide
SMILESCC[N+]1=c2cc3c(cc2C(CS(=O)(=O)N(CCO)CCO)=CC1(C)C)=Nc1cc2c(cc1O3)N(C)C(C)(C)CC2C
InChIInChI=1S/C31H43N4O5S/c1-8-35-27-16-29-25(32-24-13-22-20(2)17-30(3,4)33(7)26(22)15-28(24)40-29)14-23(27)21(18-31(35,5)6)19-41(38,39)34(9-11-36)10-12-37/h13-16,18,20,36-37H,8-12,17,19H2,1-7H3/q+1
InChIKeyJCUKJICWLCHKHG-UHFFFAOYSA-N
XLogP2.77
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.78
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide?
The IUPAC name of 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide (CID 58350934) is 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide.
What is the SMILES notation for 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide?
The canonical SMILES for 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide is CC[N+]1=c2cc3c(cc2C(CS(=O)(=O)N(CCO)CCO)=CC1(C)C)=Nc1cc2c(cc1O3)N(C)C(C)(C)CC2C.
What is the InChIKey of 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide?
The InChIKey is JCUKJICWLCHKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N4O5S/c1-8-35-27-16-29-25(32-24-13-22-20(2)17-30(3,4)33(7)26(22)15-28(24)40-29)14-23(27)21(18-31(35,5)6)19-41(38,39)34(9-11-36)10-12-37/h13-16,18,20,36-37H,8-12,17,19H2,1-7H3/q+1.
What are the key properties of 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide?
1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide has a molecular weight of 583.78 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-7,7,17,19,19,20-hexamethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-9-yl)-N,N-bis(2-hydroxyethyl)methanesulfonamide is sourced from PubChem (CID 58350934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).