N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine

C19H29N — CID 72660187

IUPACN-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine
SMILESCCCC/N=C/C=C(C)C=CC=C(C)C=CC=C(C)C
InChIInChI=1S/C19H29N/c1-6-7-15-20-16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h8-14,16H,6-7,15H2,1-5H3/b11-8?,13-9?,18-12?,19-14?,20-16+
InChIKeyWQUVLDKSPKNSHP-OMMMBFBNSA-N
MW271.45 g/mol
LogP5.83
Rot. Bonds8

About N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine

N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine (PubChem CID 72660187) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine.

Molecular Properties

Compound NameN-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine
PubChem CID72660187
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC NameN-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine
SMILESCCCC/N=C/C=C(C)C=CC=C(C)C=CC=C(C)C
InChIInChI=1S/C19H29N/c1-6-7-15-20-16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h8-14,16H,6-7,15H2,1-5H3/b11-8?,13-9?,18-12?,19-14?,20-16+
InChIKeyWQUVLDKSPKNSHP-OMMMBFBNSA-N
XLogP5.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethylpenta-2,4-dien-1-imine
CID 91152501
(2E,4E,6E,8E,10E)-N-butyldodeca-2,4,6,8,10-pentaen-1-imine
CID 6440149
N-[(3Z,5Z)-4-fluoro-3-methylocta-3,5-dienyl]-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine
CID 174262416
(2Z,3Z,5Z)-4-fluoro-N,3,6-trimethyl-2-propylideneocta-3,5,7-trien-1-imine
CID 143621189
(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-acetonitrile
CID 5371973
(Z)-N-ethyl-3-methylpent-2-en-1-imine
CID 14919843
N-methylhepta-2,4-dien-1-imine
CID 53832217
3-prop-1-enyl-2H-pyrrole
CID 58451432
(3Z)-3-[(2Z)-penta-2,4-dienylidene]-2H-pyridine
CID 59876419
(2E,6E)-N-butyl-3,7,11-trimethyldodeca-2,6,10-trien-1-imine
CID 60138462
(2E)-N-butyl-3,7-dimethylocta-2,6-dien-1-imine
CID 60138467
(2E,4E,6E,8E)-N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine
CID 60138482

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine?
The IUPAC name of N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine (CID 72660187) is N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine.
What is the SMILES notation for N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine?
The canonical SMILES for N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine is CCCC/N=C/C=C(C)C=CC=C(C)C=CC=C(C)C.
What is the InChIKey of N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine?
The InChIKey is WQUVLDKSPKNSHP-OMMMBFBNSA-N. The full InChI is InChI=1S/C19H29N/c1-6-7-15-20-16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h8-14,16H,6-7,15H2,1-5H3/b11-8?,13-9?,18-12?,19-14?,20-16+.
What are the key properties of N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine?
N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine has a molecular weight of 271.45 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,7,11-trimethyldodeca-2,4,6,8,10-pentaen-1-imine is sourced from PubChem (CID 72660187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).