(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine

C32H64N2 — CID 71498446

IUPAC(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
SMILESCCCCCC/C=C/CCCCCCCCN(CCCCCCCCCC)CCN1CCCC1
InChIInChI=1S/C32H64N2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-28-33(31-32-34-29-25-26-30-34)27-23-21-19-12-10-8-6-4-2/h13-14H,3-12,15-32H2,1-2H3/b14-13+
InChIKeyBHZHGHQLPZOHJO-BUHFOSPRSA-N
MW476.88 g/mol
LogP9.78
Rot. Bonds26

About (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine

(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine (PubChem CID 71498446) has the molecular formula C32H64N2 and a molecular weight of 476.88 g/mol. Its IUPAC name is (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine.

Molecular Properties

Compound Name(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
PubChem CID71498446
Molecular FormulaC32H64N2
Molecular Weight476.88 g/mol
Exact Mass476.51
IUPAC Name(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
SMILESCCCCCC/C=C/CCCCCCCCN(CCCCCCCCCC)CCN1CCCC1
InChIInChI=1S/C32H64N2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-28-33(31-32-34-29-25-26-30-34)27-23-21-19-12-10-8-6-4-2/h13-14H,3-12,15-32H2,1-2H3/b14-13+
InChIKeyBHZHGHQLPZOHJO-BUHFOSPRSA-N
XLogP9.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.88
LogP ≤ 59.78
H-Bond Donors ≤ 50
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

(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
N-[8-(2-octylcyclopropyl)octyl]-N-(2-pyrrolidin-1-ylethyl)decan-1-amine
CID 71239544
4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine
CID 175869570
N',N'-didodecyl-N-ethyl-N-[2-(4-propylpiperazin-1-yl)ethyl]ethane-1,2-diamine;dodecane;ethane;1-ethyl-2-hexylcyclopropane;(Z)-tridec-6-ene
CID 145405767
N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
CID 171538757
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407

Frequently Asked Questions

What is the IUPAC name of (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine?
The IUPAC name of (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine (CID 71498446) is (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine.
What is the SMILES notation for (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine?
The canonical SMILES for (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine is CCCCCC/C=C/CCCCCCCCN(CCCCCCCCCC)CCN1CCCC1.
What is the InChIKey of (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine?
The InChIKey is BHZHGHQLPZOHJO-BUHFOSPRSA-N. The full InChI is InChI=1S/C32H64N2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-28-33(31-32-34-29-25-26-30-34)27-23-21-19-12-10-8-6-4-2/h13-14H,3-12,15-32H2,1-2H3/b14-13+.
What are the key properties of (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine?
(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine has a molecular weight of 476.88 g/mol, XLogP of 9.78, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine is sourced from PubChem (CID 71498446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).