(2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine

C38H75NO — CID 88559670

IUPAC(2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCCCCCCC)NC
InChIInChI=1S/C38H75NO/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-38(39-3)37-40-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12,14,18,20,38-39H,4-11,13,15-17,19,21-37H2,1-3H3/b14-12-,20-18-/t38-/m1/s1
InChIKeyGGIBKHODNHNHBG-LTIPFYSGSA-N
MW562.02 g/mol
LogP12.67
Rot. Bonds34

About (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine

(2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine (PubChem CID 88559670) has the molecular formula C38H75NO and a molecular weight of 562.02 g/mol. Its IUPAC name is (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine.

Molecular Properties

Compound Name(2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine
PubChem CID88559670
Molecular FormulaC38H75NO
Molecular Weight562.02 g/mol
Exact Mass561.58
IUPAC Name(2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCCCCCCC)NC
InChIInChI=1S/C38H75NO/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-38(39-3)37-40-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12,14,18,20,38-39H,4-11,13,15-17,19,21-37H2,1-3H3/b14-12-,20-18-/t38-/m1/s1
InChIKeyGGIBKHODNHNHBG-LTIPFYSGSA-N
XLogP12.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 512.67
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine?
The IUPAC name of (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine (CID 88559670) is (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine.
What is the SMILES notation for (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine?
The canonical SMILES for (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCCCCCCCCCCCC)NC.
What is the InChIKey of (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine?
The InChIKey is GGIBKHODNHNHBG-LTIPFYSGSA-N. The full InChI is InChI=1S/C38H75NO/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-38(39-3)37-40-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12,14,18,20,38-39H,4-11,13,15-17,19,21-37H2,1-3H3/b14-12-,20-18-/t38-/m1/s1.
What are the key properties of (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine?
(2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine has a molecular weight of 562.02 g/mol, XLogP of 12.67, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12Z,15Z)-1-hexadecoxy-N-methylhenicosa-12,15-dien-2-amine is sourced from PubChem (CID 88559670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).