(16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene

C48H63N2O+ — CID 170272277

IUPAC(16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene
SMILESC=C1COCC[C@H](C)N(C2CCCCC2CC(C)CC)CCC2c3ccc4cccc5c4c3-c3c(cc4c(CC(C)C)cccc4[n+]3C12)C5(C)C
InChIInChI=1S/C48H63N2O/c1-9-31(4)27-36-14-10-11-18-42(36)49-24-22-38-37-21-20-34-15-12-17-40-44(34)45(37)47-41(48(40,7)8)28-39-35(26-30(2)3)16-13-19-43(39)50(47)46(38)32(5)29-51-25-23-33(49)6/h12-13,15-17,19-21,28,30-31,33,36,38,42,46H,5,9-11,14,18,22-27,29H2,1-4,6-8H3/q+1/t31?,33-,36?,38?,42?,46?/m0/s1
InChIKeyWCKREEMIZQCHBH-HMIDLJCLSA-N
MW684.05 g/mol
LogP11.48
Rot. Bonds6

About (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene

(16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene (PubChem CID 170272277) has the molecular formula C48H63N2O+ and a molecular weight of 684.05 g/mol. Its IUPAC name is (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene.

Molecular Properties

Compound Name(16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene
PubChem CID170272277
Molecular FormulaC48H63N2O+
Molecular Weight684.05 g/mol
Exact Mass683.49
IUPAC Name(16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene
SMILESC=C1COCC[C@H](C)N(C2CCCCC2CC(C)CC)CCC2c3ccc4cccc5c4c3-c3c(cc4c(CC(C)C)cccc4[n+]3C12)C5(C)C
InChIInChI=1S/C48H63N2O/c1-9-31(4)27-36-14-10-11-18-42(36)49-24-22-38-37-21-20-34-15-12-17-40-44(34)45(37)47-41(48(40,7)8)28-39-35(26-30(2)3)16-13-19-43(39)50(47)46(38)32(5)29-51-25-23-33(49)6/h12-13,15-17,19-21,28,30-31,33,36,38,42,46H,5,9-11,14,18,22-27,29H2,1-4,6-8H3/q+1/t31?,33-,36?,38?,42?,46?/m0/s1
InChIKeyWCKREEMIZQCHBH-HMIDLJCLSA-N
XLogP11.48
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.05
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene?
The IUPAC name of (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene (CID 170272277) is (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene.
What is the SMILES notation for (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene?
The canonical SMILES for (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene is C=C1COCC[C@H](C)N(C2CCCCC2CC(C)CC)CCC2c3ccc4cccc5c4c3-c3c(cc4c(CC(C)C)cccc4[n+]3C12)C5(C)C.
What is the InChIKey of (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene?
The InChIKey is WCKREEMIZQCHBH-HMIDLJCLSA-N. The full InChI is InChI=1S/C48H63N2O/c1-9-31(4)27-36-14-10-11-18-42(36)49-24-22-38-37-21-20-34-15-12-17-40-44(34)45(37)47-41(48(40,7)8)28-39-35(26-30(2)3)16-13-19-43(39)50(47)46(38)32(5)29-51-25-23-33(49)6/h12-13,15-17,19-21,28,30-31,33,36,38,42,46H,5,9-11,14,18,22-27,29H2,1-4,6-8H3/q+1/t31?,33-,36?,38?,42?,46?/m0/s1.
What are the key properties of (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene?
(16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene has a molecular weight of 684.05 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene is sourced from PubChem (CID 170272277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).