(4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine

C44H83N — CID 167059151

IUPAC(4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine
SMILESCCCCC/C=C\CCC/C=C/CCCCCCC(/C=C/CCCN(C)C)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H83N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-44(42-38-35-39-43-45(3)4)41-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,20,22-23,25,38,42,44H,5-12,14,16-19,21,24,26-37,39-41,43H2,1-4H3/b15-13-,22-20-,25-23+,42-38+
InChIKeyCTLYCWNHDLQZRV-DFGRUJFHSA-N
MW626.16 g/mol
LogP15.13
Rot. Bonds36

About (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine

(4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine (PubChem CID 167059151) has the molecular formula C44H83N and a molecular weight of 626.16 g/mol. Its IUPAC name is (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine.

Molecular Properties

Compound Name(4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine
PubChem CID167059151
Molecular FormulaC44H83N
Molecular Weight626.16 g/mol
Exact Mass625.65
IUPAC Name(4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine
SMILESCCCCC/C=C\CCC/C=C/CCCCCCC(/C=C/CCCN(C)C)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H83N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-44(42-38-35-39-43-45(3)4)41-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,20,22-23,25,38,42,44H,5-12,14,16-19,21,24,26-37,39-41,43H2,1-4H3/b15-13-,22-20-,25-23+,42-38+
InChIKeyCTLYCWNHDLQZRV-DFGRUJFHSA-N
XLogP15.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.16
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(E)-6-butylhexacos-7-ene
CID 173194372
(E)-N,N-dimethylhexadec-10-en-1-amine
CID 102116363
(Z)-N,N-dimethylhenicos-12-en-1-amine
CID 173308130
N,N-dimethylhexadec-7-en-1-amine
CID 3085374
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
N,N-dimethylheptadec-3-en-1-amine;hydrochloride
CID 173393546
(E)-N,N-dimethylnon-3-en-1-amine
CID 13212920
11-ethylhenicos-9-ene;11-ethyltricos-9-ene;3-methylheptadecane;3-methylhexadecane;3-methylnonadecane;3-methyloctadecane;3-methylpentadecane;3-methyltetradecane;(E)-nonadec-9-ene
CID 158490711
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658
1-chloroethanol;(Z)-N,N-dimethyloctadec-9-en-1-amine
CID 121437265
(Z)-N,N-dimethyl-7-[(Z)-non-6-en-2-yl]heptadec-11-en-1-amine
CID 166796288
N,N-dimethyltetracos-17-en-9-amine
CID 123150200

Frequently Asked Questions

What is the IUPAC name of (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine?
The IUPAC name of (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine (CID 167059151) is (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine.
What is the SMILES notation for (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine?
The canonical SMILES for (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine is CCCCC/C=C\CCC/C=C/CCCCCCC(/C=C/CCCN(C)C)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine?
The InChIKey is CTLYCWNHDLQZRV-DFGRUJFHSA-N. The full InChI is InChI=1S/C44H83N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-44(42-38-35-39-43-45(3)4)41-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,20,22-23,25,38,42,44H,5-12,14,16-19,21,24,26-37,39-41,43H2,1-4H3/b15-13-,22-20-,25-23+,42-38+.
What are the key properties of (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine?
(4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine has a molecular weight of 626.16 g/mol, XLogP of 15.13, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,13E,18Z)-N,N-dimethyl-6-[(Z)-octadec-9-enyl]tetracosa-4,13,18-trien-1-amine is sourced from PubChem (CID 167059151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).