(9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine

C43H80N2 — CID 166173098

IUPAC(9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CC1CCN(C)CC1
InChIInChI=1S/C43H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-45(42-43-36-40-44(3)41-37-43)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyHGDWSMFTWNGKQE-QYCRHRGJSA-N
MW625.13 g/mol
LogP13.26
Rot. Bonds32

About (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine

(9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine (PubChem CID 166173098) has the molecular formula C43H80N2 and a molecular weight of 625.13 g/mol. Its IUPAC name is (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound Name(9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
PubChem CID166173098
Molecular FormulaC43H80N2
Molecular Weight625.13 g/mol
Exact Mass624.63
IUPAC Name(9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CC1CCN(C)CC1
InChIInChI=1S/C43H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-45(42-43-36-40-44(3)41-37-43)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyHGDWSMFTWNGKQE-QYCRHRGJSA-N
XLogP13.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.13
LogP ≤ 513.26
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'}

Analyze (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
(3S,4R)-1-methyl-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]piperidine
CID 46220312
methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
CID 176570747
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-(cyclopropylmethyl)-N-propylpentan-1-amine
CID 89142496
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
(E)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71498446
(Z)-N-decyl-N-(2-pyrrolidin-1-ylethyl)hexadec-9-en-1-amine
CID 71241105
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The IUPAC name of (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine (CID 166173098) is (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CC1CCN(C)CC1.
What is the InChIKey of (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The InChIKey is HGDWSMFTWNGKQE-QYCRHRGJSA-N. The full InChI is InChI=1S/C43H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-45(42-43-36-40-44(3)41-37-43)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
(9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine has a molecular weight of 625.13 g/mol, XLogP of 13.26, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[(1-methylpiperidin-4-yl)methyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 166173098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).