(9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine

C39H73NO — CID 129293510

IUPAC(9Z,12Z)-N-(2-methoxyethyl)-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)CCOC
InChIInChI=1S/C39H73NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-39-41-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-39H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyMQAIRBYRADDYNK-QYCRHRGJSA-N
MW572.02 g/mol
LogP12.56
Rot. Bonds33

About (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine

(9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine (PubChem CID 129293510) has the molecular formula C39H73NO and a molecular weight of 572.02 g/mol. Its IUPAC name is (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound Name(9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
PubChem CID129293510
Molecular FormulaC39H73NO
Molecular Weight572.02 g/mol
Exact Mass571.57
IUPAC Name(9Z,12Z)-N-(2-methoxyethyl)-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)CCOC
InChIInChI=1S/C39H73NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-39-41-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-39H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyMQAIRBYRADDYNK-QYCRHRGJSA-N
XLogP12.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 512.56
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-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-dodecyl-N-(2-methoxyethyl)dodecan-1-amine
CID 167224233
N-(2-methoxyethyl)-N-nonylnonan-1-amine
CID 6426107
(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
CID 171586169
(9Z,12Z)-N-[2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine
CID 164813958
[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 170227784
N-ethyl-N-(2-methoxyethyl)decan-1-amine
CID 150451072
(Z)-22-methoxydocos-9-ene
CID 139489496
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The IUPAC name of (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine (CID 129293510) is (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for (9Z,12Z)-N-(2-methoxyethyl)-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)CCOC.
What is the InChIKey of (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
The InChIKey is MQAIRBYRADDYNK-QYCRHRGJSA-N. The full InChI is InChI=1S/C39H73NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-39-41-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21H,4-11,16-17,22-39H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine?
(9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine has a molecular weight of 572.02 g/mol, XLogP of 12.56, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-(2-methoxyethyl)-N-[(9Z,12Z)-octadeca-9,12-dienyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 129293510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).