N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine

C42H88N2 — CID 175208767

IUPACN,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCN.CCCCCCCCN(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51N.C18H37N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h4-24H2,1-3H3;9-10H,2-8,11-19H2,1H3/b;10-9-
InChIKeySMLLTFKLXCBWCI-SVMKZPJVSA-N
MW621.18 g/mol
LogP14.35
Rot. Bonds36

About N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine

N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine (PubChem CID 175208767) has the molecular formula C42H88N2 and a molecular weight of 621.18 g/mol. Its IUPAC name is N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine.

Molecular Properties

Compound NameN,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
PubChem CID175208767
Molecular FormulaC42H88N2
Molecular Weight621.18 g/mol
Exact Mass620.69
IUPAC NameN,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCN.CCCCCCCCN(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51N.C18H37N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h4-24H2,1-3H3;9-10H,2-8,11-19H2,1H3/b;10-9-
InChIKeySMLLTFKLXCBWCI-SVMKZPJVSA-N
XLogP14.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 514.35
H-Bond Donors ≤ 51
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

N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641
N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 175236523
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
N,N-didodecyldodecan-1-amine;dodecan-1-amine
CID 161417481
hexacos-7-en-1-amine
CID 54386716
(Z)-hexacos-9-en-1-amine
CID 139899136
(9Z,27Z)-hexatriaconta-9,27-dien-1-amine
CID 150821100
(Z)-tetradec-7-en-1-amine
CID 10680019
N',N'-dioctadecylhexane-1,6-diamine
CID 142629874
(Z)-triacont-9-en-1-amine
CID 139626552
N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
N',N'-di(nonyl)pentane-1,5-diamine
CID 142498859

Frequently Asked Questions

What is the IUPAC name of N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine?
The IUPAC name of N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine (CID 175208767) is N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine.
What is the SMILES notation for N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine?
The canonical SMILES for N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine is CCCCCCCC/C=C\CCCCCCCCN.CCCCCCCCN(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine?
The InChIKey is SMLLTFKLXCBWCI-SVMKZPJVSA-N. The full InChI is InChI=1S/C24H51N.C18H37N/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h4-24H2,1-3H3;9-10H,2-8,11-19H2,1H3/b;10-9-.
What are the key properties of N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine?
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine has a molecular weight of 621.18 g/mol, XLogP of 14.35, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine is sourced from PubChem (CID 175208767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).