N,N-didecyl-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)methanesulfonamide

C47H75N4O3S+ — CID 58350920

IUPACN,N-didecyl-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)methanesulfonamide
SMILESCCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)CC1=CC(C)(C)[N+](CC)=c2cc3c(cc21)=Nc1cc2c(cc1O3)N(C)C(C)(C)CC2C
InChIInChI=1S/C47H75N4O3S/c1-10-13-15-17-19-21-23-25-27-50(28-26-24-22-20-18-16-14-11-2)55(52,53)35-37-34-47(7,8)51(12-3)43-32-45-41(30-39(37)43)48-40-29-38-36(4)33-46(5,6)49(9)42(38)31-44(40)54-45/h29-32,34,36H,10-28,33,35H2,1-9H3/q+1
InChIKeyUITPSENECZFDDG-UHFFFAOYSA-N
MW776.21 g/mol
LogP11.07
Rot. Bonds22

About N,N-didecyl-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)methanesulfonamide

N,N-didecyl-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)methanesulfonamide (PubChem CID 58350920) has the molecular formula C47H75N4O3S+ and a molecular weight of 776.21 g/mol. Its IUPAC name is N,N-didecyl-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)methanesulfonamide.

Molecular Properties

Compound NameN,N-didecyl-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)methanesulfonamide
PubChem CID58350920
Molecular FormulaC47H75N4O3S+
Molecular Weight776.21 g/mol
Exact Mass775.56
IUPAC NameN,N-didecyl-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)methanesulfonamide
SMILESCCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)CC1=CC(C)(C)[N+](CC)=c2cc3c(cc21)=Nc1cc2c(cc1O3)N(C)C(C)(C)CC2C
InChIInChI=1S/C47H75N4O3S/c1-10-13-15-17-19-21-23-25-27-50(28-26-24-22-20-18-16-14-11-2)55(52,53)35-37-34-47(7,8)51(12-3)43-32-45-41(30-39(37)43)48-40-29-38-36(4)33-46(5,6)49(9)42(38)31-44(40)54-45/h29-32,34,36H,10-28,33,35H2,1-9H3/q+1
InChIKeyUITPSENECZFDDG-UHFFFAOYSA-N
XLogP11.07
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.21
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-didecyl-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)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-didecyl-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)methanesulfonamide?
The IUPAC name of N,N-didecyl-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)methanesulfonamide (CID 58350920) is N,N-didecyl-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)methanesulfonamide.
What is the SMILES notation for N,N-didecyl-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)methanesulfonamide?
The canonical SMILES for N,N-didecyl-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)methanesulfonamide is CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)CC1=CC(C)(C)[N+](CC)=c2cc3c(cc21)=Nc1cc2c(cc1O3)N(C)C(C)(C)CC2C.
What is the InChIKey of N,N-didecyl-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)methanesulfonamide?
The InChIKey is UITPSENECZFDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H75N4O3S/c1-10-13-15-17-19-21-23-25-27-50(28-26-24-22-20-18-16-14-11-2)55(52,53)35-37-34-47(7,8)51(12-3)43-32-45-41(30-39(37)43)48-40-29-38-36(4)33-46(5,6)49(9)42(38)31-44(40)54-45/h29-32,34,36H,10-28,33,35H2,1-9H3/q+1.
What are the key properties of N,N-didecyl-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)methanesulfonamide?
N,N-didecyl-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)methanesulfonamide has a molecular weight of 776.21 g/mol, XLogP of 11.07, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-didecyl-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)methanesulfonamide is sourced from PubChem (CID 58350920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).