1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one

C26H44ClN2O+ — CID 70401946

IUPAC1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CC[N+](C)(C)CC1Cl
InChIInChI=1S/C26H44ClN2O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-26(30)28-17-18-29(6,7)20-25(28)27/h11,13,15,19,25H,8-10,12,14,16-18,20H2,1-7H3/q+1
InChIKeyOWEHMWMZEZXVNZ-UHFFFAOYSA-N
MW436.10 g/mol
LogP6.62
Rot. Bonds10

About 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one

1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one (PubChem CID 70401946) has the molecular formula C26H44ClN2O+ and a molecular weight of 436.10 g/mol. Its IUPAC name is 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one.

Molecular Properties

Compound Name1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
PubChem CID70401946
Molecular FormulaC26H44ClN2O+
Molecular Weight436.10 g/mol
Exact Mass435.31
IUPAC Name1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CC[N+](C)(C)CC1Cl
InChIInChI=1S/C26H44ClN2O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-26(30)28-17-18-29(6,7)20-25(28)27/h11,13,15,19,25H,8-10,12,14,16-18,20H2,1-7H3/q+1
InChIKeyOWEHMWMZEZXVNZ-UHFFFAOYSA-N
XLogP6.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.10
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
CID 70403245
(2E,6E,10E,14E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-one
CID 70408204
(2E,6E,10E,14E)-1-(3-hydroxypiperidin-1-yl)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-one
CID 70401551
(2E,6E,10E)-3,7,11,15-tetramethyl-1-piperazin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 70430197
3,7,11-trimethyl-1-morpholin-4-yldodeca-2,6,10-trien-1-one
CID 6320518
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one
CID 54177070
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
CID 21297965
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?
The IUPAC name of 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one (CID 70401946) is 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one.
What is the SMILES notation for 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?
The canonical SMILES for 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC(=O)N1CC[N+](C)(C)CC1Cl.
What is the InChIKey of 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?
The InChIKey is OWEHMWMZEZXVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44ClN2O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-26(30)28-17-18-29(6,7)20-25(28)27/h11,13,15,19,25H,8-10,12,14,16-18,20H2,1-7H3/q+1.
What are the key properties of 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?
1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one has a molecular weight of 436.10 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,4-dimethylpiperazin-4-ium-1-yl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one is sourced from PubChem (CID 70401946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).