(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine

C24H50N2 — CID 118235407

IUPAC(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@H](CN)CC(C)C
InChIInChI=1S/C24H50N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(22-25)21-23(2)3/h11-12,23-24,26H,4-10,13-22,25H2,1-3H3/b12-11-/t24-/m0/s1
InChIKeyZLGTUGYUEPVKNN-IPYQYMIDSA-N
MW366.68 g/mol
LogP6.99
Rot. Bonds20

About (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine

(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine (PubChem CID 118235407) has the molecular formula C24H50N2 and a molecular weight of 366.68 g/mol. Its IUPAC name is (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine
PubChem CID118235407
Molecular FormulaC24H50N2
Molecular Weight366.68 g/mol
Exact Mass366.40
IUPAC Name(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@H](CN)CC(C)C
InChIInChI=1S/C24H50N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(22-25)21-23(2)3/h11-12,23-24,26H,4-10,13-22,25H2,1-3H3/b12-11-/t24-/m0/s1
InChIKeyZLGTUGYUEPVKNN-IPYQYMIDSA-N
XLogP6.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.68
LogP ≤ 56.99
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

3-N-octadec-9-enylpentane-1,3-diamine
CID 154328629
2-N-dodecylbutane-1,2,4-triamine
CID 19990016
(2S)-2-(decylamino)-4-methylpentan-1-ol
CID 98495932
2,6,8-trimethyl-N-octylnonan-4-amine
CID 170847795
N-propan-2-yldodec-3-en-1-amine
CID 79592983
1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
CID 175869550
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 6365166
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine?
The IUPAC name of (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine (CID 118235407) is (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine.
What is the SMILES notation for (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine?
The canonical SMILES for (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCCN[C@H](CN)CC(C)C.
What is the InChIKey of (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine?
The InChIKey is ZLGTUGYUEPVKNN-IPYQYMIDSA-N. The full InChI is InChI=1S/C24H50N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-24(22-25)21-23(2)3/h11-12,23-24,26H,4-10,13-22,25H2,1-3H3/b12-11-/t24-/m0/s1.
What are the key properties of (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine?
(2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine has a molecular weight of 366.68 g/mol, XLogP of 6.99, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-N-[(Z)-octadec-9-enyl]pentane-1,2-diamine is sourced from PubChem (CID 118235407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).