(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium

C32H49N2+ — CID 91226310

IUPAC(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium
SMILESCCCCCCc1cc(C)cc(C=C(C)/[N+](C)=N/c2cc(CCCC)c(C)c(CCCC)c2)c1
InChIInChI=1S/C32H49N2/c1-8-11-14-15-16-28-19-25(4)20-29(22-28)21-26(5)34(7)33-32-23-30(17-12-9-2)27(6)31(24-32)18-13-10-3/h19-24H,8-18H2,1-7H3/q+1/b26-21?,34-33+
InChIKeyUHYKMNQAVZXOSW-MDHNDPOYSA-N
MW461.76 g/mol
LogP9.90
Rot. Bonds14

About (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium

(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium (PubChem CID 91226310) has the molecular formula C32H49N2+ and a molecular weight of 461.76 g/mol. Its IUPAC name is (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium.

Molecular Properties

Compound Name(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium
PubChem CID91226310
Molecular FormulaC32H49N2+
Molecular Weight461.76 g/mol
Exact Mass461.39
IUPAC Name(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium
SMILESCCCCCCc1cc(C)cc(C=C(C)/[N+](C)=N/c2cc(CCCC)c(C)c(CCCC)c2)c1
InChIInChI=1S/C32H49N2/c1-8-11-14-15-16-28-19-25(4)20-29(22-28)21-26(5)34(7)33-32-23-30(17-12-9-2)27(6)31(24-32)18-13-10-3/h19-24H,8-18H2,1-7H3/q+1/b26-21?,34-33+
InChIKeyUHYKMNQAVZXOSW-MDHNDPOYSA-N
XLogP9.90
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.76
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
1-(3,4-dibutyl-5-ethylphenyl)prop-1-en-2-yl-(3,4-dibutyl-5-methylphenyl)imino-methylazanium
CID 90703603
ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium
CID 90757792
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
CID 91512021
1-heptyl-2,3,5-trimethylbenzene
CID 90943000
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
CID 101355748
1-(4-butyl-3-ethyl-5-hexylphenyl)prop-1-en-2-yl-(3,4-diethyl-5-octylphenyl)diazene
CID 87820169
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium?
The IUPAC name of (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium (CID 91226310) is (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium.
What is the SMILES notation for (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium?
The canonical SMILES for (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium is CCCCCCc1cc(C)cc(C=C(C)/[N+](C)=N/c2cc(CCCC)c(C)c(CCCC)c2)c1.
What is the InChIKey of (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium?
The InChIKey is UHYKMNQAVZXOSW-MDHNDPOYSA-N. The full InChI is InChI=1S/C32H49N2/c1-8-11-14-15-16-28-19-25(4)20-29(22-28)21-26(5)34(7)33-32-23-30(17-12-9-2)27(6)31(24-32)18-13-10-3/h19-24H,8-18H2,1-7H3/q+1/b26-21?,34-33+.
What are the key properties of (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium?
(3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium has a molecular weight of 461.76 g/mol, XLogP of 9.90, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibutyl-4-methylphenyl)imino-[1-(3-hexyl-5-methylphenyl)prop-1-en-2-yl]-methylazanium is sourced from PubChem (CID 91226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).