(1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

About (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol

(1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol (PubChem CID 18397973) has the molecular formula C30H47N2O2+ and a molecular weight of 467.72 g/mol. Its IUPAC name is (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol.

Molecular Properties

Compound Name	(1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
PubChem CID	18397973
Molecular Formula	C30H47N2O2+
Molecular Weight	467.72 g/mol
Exact Mass	467.36
IUPAC Name	(1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
SMILES	CCCCCCCCCC[N+]12C3C[C@@H](C4C(O)[C@]5(C[C@@H]41)c1ccccc1N(C)[C@@H]35)[C@H](CC)[C@H]2O
InChI	InChI=1S/C30H47N2O2/c1-4-6-7-8-9-10-11-14-17-32-24-18-21(20(5-2)29(32)34)26-25(32)19-30(28(26)33)22-15-12-13-16-23(22)31(3)27(24)30/h12-13,15-16,20-21,24-29,33-34H,4-11,14,17-19H2,1-3H3/q+1/t20-,21+,24?,25-,26?,27-,28?,29+,30+,32?/m0/s1
InChIKey	KIXWKGKZSPFKJN-GROUSRBMSA-N
XLogP	5.21
TPSA	43.70 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.72
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol?

The IUPAC name of (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol (CID 18397973) is (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol.

What is the SMILES notation for (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol?

The canonical SMILES for (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol is CCCCCCCCCC[N+]12C3C[C@@H](C4C(O)[C@]5(C[C@@H]41)c1ccccc1N(C)[C@@H]35)[C@H](CC)[C@H]2O.

What is the InChIKey of (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol?

The InChIKey is KIXWKGKZSPFKJN-GROUSRBMSA-N. The full InChI is InChI=1S/C30H47N2O2/c1-4-6-7-8-9-10-11-14-17-32-24-18-21(20(5-2)29(32)34)26-25(32)19-30(28(26)33)22-15-12-13-16-23(22)31(3)27(24)30/h12-13,15-16,20-21,24-29,33-34H,4-11,14,17-19H2,1-3H3/q+1/t20-,21+,24?,25-,26?,27-,28?,29+,30+,32?/m0/s1.

What are the key properties of (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol?

(1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol has a molecular weight of 467.72 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,12S,13S,14R,16S)-15-decyl-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol is sourced from PubChem (CID 18397973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).