(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

C25H43ClNO+ — CID 20842425

IUPAC(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
SMILESCC(C)=CCCC(C)/C=C/C=C(\C)C(=O)CCC1CC[N+]2(C)CCCCC12.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;/b12-9+,22-13+;
InChIKeyZLMQGIWYFHZXSJ-DVCYCMHMSA-N
MW409.08 g/mol
LogP6.66
Rot. Bonds9

About (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

(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 (PubChem CID 20842425) has the molecular formula C25H43ClNO+ and a molecular weight of 409.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20842425
Molecular FormulaC25H43ClNO+
Molecular Weight409.08 g/mol
Exact Mass408.30
IUPAC Name(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
SMILESCC(C)=CCCC(C)/C=C/C=C(\C)C(=O)CCC1CC[N+]2(C)CCCCC12.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;/b12-9+,22-13+;
InChIKeyZLMQGIWYFHZXSJ-DVCYCMHMSA-N
XLogP6.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.08
LogP ≤ 56.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCCC(C)/C=C/C=C(\C)C(=O)CCC1CC[N+]2(C)CCCCC12.Cl.
What is the InChIKey of (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?
The InChIKey is ZLMQGIWYFHZXSJ-DVCYCMHMSA-N. 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;/b12-9+,22-13+;.
What are the key properties of (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?
(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 has a molecular weight of 409.08 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20842425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).