(4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride

C25H42ClNO — CID 54611427

IUPAC(4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride
SMILESCC(C)=CCC[C@@H](C)/C=C/C=C(\C)C(=O)CC[C@@H]1CC[N@+]2(C)CCCC[C@H]12.[Cl-]
InChIInChI=1S/C25H42NO.ClH/c1-20(2)10-8-11-21(3)12-9-13-22(4)25(27)16-15-23-17-19-26(5)18-7-6-14-24(23)26;/h9-10,12-13,21,23-24H,6-8,11,14-19H2,1-5H3;1H/q+1;/p-1/b12-9+,22-13+;/t21-,23-,24-,26+;/m1./s1
InChIKeyZLMQGIWYFHZXSJ-VEGZWIDESA-M
MW408.07 g/mol
LogP3.24
Rot. Bonds9

About (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride

(4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride (PubChem CID 54611427) has the molecular formula C25H42ClNO and a molecular weight of 408.07 g/mol. Its IUPAC name is (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride.

Molecular Properties

Compound Name(4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride
PubChem CID54611427
Molecular FormulaC25H42ClNO
Molecular Weight408.07 g/mol
Exact Mass407.30
IUPAC Name(4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride
SMILESCC(C)=CCC[C@@H](C)/C=C/C=C(\C)C(=O)CC[C@@H]1CC[N@+]2(C)CCCC[C@H]12.[Cl-]
InChIInChI=1S/C25H42NO.ClH/c1-20(2)10-8-11-21(3)12-9-13-22(4)25(27)16-15-23-17-19-26(5)18-7-6-14-24(23)26;/h9-10,12-13,21,23-24H,6-8,11,14-19H2,1-5H3;1H/q+1;/p-1/b12-9+,22-13+;/t21-,23-,24-,26+;/m1./s1
InChIKeyZLMQGIWYFHZXSJ-VEGZWIDESA-M
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride with MolForge

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

Launch Full Analysis

Related Compounds

(5S,6R)-6-[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one
CID 163105591
5-Butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one
CID 134852999
(4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one
CID 54611428
(4Z,6E)-4,8,12-trimethyl-1-(4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl)trideca-4,6,11-trien-3-one
CID 6477929
2-[1-Cyclohexa-1,3-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohex-2-en-1-one
CID 90886620
(2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one
CID 163490391
4,8,12-Trimethyl-1-(4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl)trideca-4,6,11-trien-3-one
CID 499710
(4E,6E)-4,8,12-trimethyl-1-(4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl)trideca-4,6,11-trien-3-one
CID 6254773
(8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one
CID 6712614
(4E,6E)-4,8,12-trimethyl-1-(4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl)trideca-4,6,11-trien-3-one;hydrochloride
CID 20842425
(5R,7aR,11aS)-5-butyl-1,2,3,5,6,7,7a,8-octahydropyrrolo[2,1-j]quinolin-11-one
CID 132849618
1-Cyclopenta-1,3-dien-1-yl-2-(piperidin-1-ylmethyl)octan-1-one
CID 134124472

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride?
The IUPAC name of (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride (CID 54611427) is (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride.
What is the SMILES notation for (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride?
The canonical SMILES for (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride is CC(C)=CCC[C@@H](C)/C=C/C=C(\C)C(=O)CC[C@@H]1CC[N@+]2(C)CCCC[C@H]12.[Cl-].
What is the InChIKey of (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride?
The InChIKey is ZLMQGIWYFHZXSJ-VEGZWIDESA-M. The full InChI is InChI=1S/C25H42NO.ClH/c1-20(2)10-8-11-21(3)12-9-13-22(4)25(27)16-15-23-17-19-26(5)18-7-6-14-24(23)26;/h9-10,12-13,21,23-24H,6-8,11,14-19H2,1-5H3;1H/q+1;/p-1/b12-9+,22-13+;/t21-,23-,24-,26+;/m1./s1.
What are the key properties of (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride?
(4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride has a molecular weight of 408.07 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8R)-1-[(1R,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]-4,8,12-trimethyltrideca-4,6,11-trien-3-one chloride is sourced from PubChem (CID 54611427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).