12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine

C29H56N2 — CID 123165317

IUPAC12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine
SMILES[H]/N=C(/C(C)=C(C)C(=C)CCC(C)N(C)C)C(C)CC(C)C(CC)CCC(C)C(C)CC
InChIInChI=1S/C29H56N2/c1-13-20(3)21(4)16-18-28(14-2)23(6)19-24(7)29(30)27(10)26(9)22(5)15-17-25(8)31(11)12/h20-21,23-25,28,30H,5,13-19H2,1-4,6-12H3/b27-26?,30-29+
InChIKeyJHIJOJWNMXYWKI-IJLLQHCHSA-N
MW432.78 g/mol
LogP8.78
Rot. Bonds16

About 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine

12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine (PubChem CID 123165317) has the molecular formula C29H56N2 and a molecular weight of 432.78 g/mol. Its IUPAC name is 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine.

Molecular Properties

Compound Name12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine
PubChem CID123165317
Molecular FormulaC29H56N2
Molecular Weight432.78 g/mol
Exact Mass432.44
IUPAC Name12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine
SMILES[H]/N=C(/C(C)=C(C)C(=C)CCC(C)N(C)C)C(C)CC(C)C(CC)CCC(C)C(C)CC
InChIInChI=1S/C29H56N2/c1-13-20(3)21(4)16-18-28(14-2)23(6)19-24(7)29(30)27(10)26(9)22(5)15-17-25(8)31(11)12/h20-21,23-25,28,30H,5,13-19H2,1-4,6-12H3/b27-26?,30-29+
InChIKeyJHIJOJWNMXYWKI-IJLLQHCHSA-N
XLogP8.78
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-6-imino-N-methyl-3,5-dimethylidene-7-(4-methylpent-4-en-2-yl)-8-(2-methylprop-2-enyl)-N-propyldodeca-7,10-dien-1-amine
CID 123332239
5-(cycloocta-1,4-diene-1-carboximidoyl)-N,3,4-trimethyl-N-propylhex-5-en-1-amine
CID 123645917
(7E)-6-imino-N-methyl-7-(3-methylbut-3-en-2-yl)-3,5-dimethylidene-N-propyldodeca-7,10-dien-1-amine
CID 123979813
(Z)-7-[(Z)-dec-4-enyl]-8-ethyl-5-imino-N,N-dimethyloctadec-12-en-1-amine
CID 167038586

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine?
The IUPAC name of 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine (CID 123165317) is 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine.
What is the SMILES notation for 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine?
The canonical SMILES for 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine is [H]/N=C(/C(C)=C(C)C(=C)CCC(C)N(C)C)C(C)CC(C)C(CC)CCC(C)C(C)CC.
What is the InChIKey of 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine?
The InChIKey is JHIJOJWNMXYWKI-IJLLQHCHSA-N. The full InChI is InChI=1S/C29H56N2/c1-13-20(3)21(4)16-18-28(14-2)23(6)19-24(7)29(30)27(10)26(9)22(5)15-17-25(8)31(11)12/h20-21,23-25,28,30H,5,13-19H2,1-4,6-12H3/b27-26?,30-29+.
What are the key properties of 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine?
12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine has a molecular weight of 432.78 g/mol, XLogP of 8.78, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-8-imino-N,N,6,7,9,11,15,16-octamethyl-5-methylideneoctadec-6-en-2-amine is sourced from PubChem (CID 123165317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).