(10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine

C36H70N2 — CID 58420835

IUPAC(10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine
SMILESCCCCC/C=C/C/C=C(\CCCCCCCCN)C(CC/C=C/CCCCC)CCCCCCCCN
InChIInChI=1S/C36H70N2/c1-3-5-7-9-11-17-23-29-35(31-25-19-13-15-21-27-33-37)36(30-24-18-12-10-8-6-4-2)32-26-20-14-16-22-28-34-38/h11-12,17-18,29,36H,3-10,13-16,19-28,30-34,37-38H2,1-2H3/b17-11+,18-12+,35-29+
InChIKeyBFEIRSLTXYCIQV-RFNFWEJMSA-N
MW530.97 g/mol
LogP11.35
Rot. Bonds30

About (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine

(10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine (PubChem CID 58420835) has the molecular formula C36H70N2 and a molecular weight of 530.97 g/mol. Its IUPAC name is (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine.

Molecular Properties

Compound Name(10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine
PubChem CID58420835
Molecular FormulaC36H70N2
Molecular Weight530.97 g/mol
Exact Mass530.55
IUPAC Name(10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine
SMILESCCCCC/C=C/C/C=C(\CCCCCCCCN)C(CC/C=C/CCCCC)CCCCCCCCN
InChIInChI=1S/C36H70N2/c1-3-5-7-9-11-17-23-29-35(31-25-19-13-15-21-27-33-37)36(30-24-18-12-10-8-6-4-2)32-26-20-14-16-22-28-34-38/h11-12,17-18,29,36H,3-10,13-16,19-28,30-34,37-38H2,1-2H3/b17-11+,18-12+,35-29+
InChIKeyBFEIRSLTXYCIQV-RFNFWEJMSA-N
XLogP11.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-amine
CID 6476637
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-1-amine
CID 445554
gamma,4-Dimethylcyclohexene-1-propan-1-amine
CID 13574688
6-[4-(7-fluorononyl)-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]hexan-1-amine
CID 135225512
(Z)-7-ethyl-9-fluoro-6-methylnon-7-en-1-amine
CID 166823962
(15Z,18Z,21Z,24Z,27Z)-4-(difluoromethyl)-5,11-dimethylidene-8-[(6Z,9Z,12Z,15Z,18Z)-2-methylidenehenicosa-6,9,12,15,18-pentaenyl]triaconta-15,18,21,24,27-pentaene-1,4-diamine
CID 166941860
(6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-6,8-dien-1-amine
CID 446717
(3R,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-6,8-dien-1-amine
CID 447470
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-8-en-1-amine
CID 449181
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)non-4-en-1-amine
CID 5326590
(4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-4,6-dien-1-amine
CID 23631920
(3E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-3,8-dien-1-amine
CID 46850844

Frequently Asked Questions

What is the IUPAC name of (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine?
The IUPAC name of (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine (CID 58420835) is (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine.
What is the SMILES notation for (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine?
The canonical SMILES for (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine is CCCCC/C=C/C/C=C(\CCCCCCCCN)C(CC/C=C/CCCCC)CCCCCCCCN.
What is the InChIKey of (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine?
The InChIKey is BFEIRSLTXYCIQV-RFNFWEJMSA-N. The full InChI is InChI=1S/C36H70N2/c1-3-5-7-9-11-17-23-29-35(31-25-19-13-15-21-27-33-37)36(30-24-18-12-10-8-6-4-2)32-26-20-14-16-22-28-34-38/h11-12,17-18,29,36H,3-10,13-16,19-28,30-34,37-38H2,1-2H3/b17-11+,18-12+,35-29+.
What are the key properties of (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine?
(10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine has a molecular weight of 530.97 g/mol, XLogP of 11.35, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-9-[(E)-non-3-enyl]-10-[(E)-non-3-enylidene]octadecane-1,18-diamine is sourced from PubChem (CID 58420835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).