N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine

C43H82N2 — CID 129083697

IUPACN,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCC/C=C\CCCCC)CN(CCN(C)C)C1
InChIInChI=1S/C43H82N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-45(42-43)40-39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19,21H,5-12,17-18,20,22-42H2,1-4H3/b15-13-,16-14-,21-19-
InChIKeyVEXDWWBZYZLJRD-JZNMKSKXSA-N
MW627.14 g/mol
LogP13.48
Rot. Bonds34

About N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine

N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine (PubChem CID 129083697) has the molecular formula C43H82N2 and a molecular weight of 627.14 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine
PubChem CID129083697
Molecular FormulaC43H82N2
Molecular Weight627.14 g/mol
Exact Mass626.65
IUPAC NameN,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCC/C=C\CCCCC)CN(CCN(C)C)C1
InChIInChI=1S/C43H82N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-45(42-43)40-39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19,21H,5-12,17-18,20,22-42H2,1-4H3/b15-13-,16-14-,21-19-
InChIKeyVEXDWWBZYZLJRD-JZNMKSKXSA-N
XLogP13.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 513.48
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 N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride
CID 175960850
1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
CID 129069356
3-[(Z)-hexadec-9-enyl]-1-methyl-3-[(E)-pentadec-9-enyl]azetidine
CID 129083737
N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine
CID 138486929
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
N,N-dimethyl-N'-[(9Z,12Z)-octadeca-9,12-dienoxy]-N'-[(9Z,12Z)-octadeca-9,12-dienyl]butane-1,4-diamine
CID 139508918
(9Z,12Z)-N-[4-(dimethylamino)butoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 139508900

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine (CID 129083697) is N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCCCC/C=C\CCCCC)CN(CCN(C)C)C1.
What is the InChIKey of N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine?
The InChIKey is VEXDWWBZYZLJRD-JZNMKSKXSA-N. The full InChI is InChI=1S/C43H82N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-45(42-43)40-39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19,21H,5-12,17-18,20,22-42H2,1-4H3/b15-13-,16-14-,21-19-.
What are the key properties of N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine?
N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine has a molecular weight of 627.14 g/mol, XLogP of 13.48, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine is sourced from PubChem (CID 129083697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).