(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine

C18H36N2 — CID 138632933

IUPAC(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine
SMILES[H]/N=C(\CC)CCC[C@H](C)C[C@H](C/C=C/CC(C)C)NC
InChIInChI=1S/C18H36N2/c1-6-17(19)12-9-11-16(4)14-18(20-5)13-8-7-10-15(2)3/h7-8,15-16,18-20H,6,9-14H2,1-5H3/b8-7+,19-17+/t16-,18-/m0/s1
InChIKeyDFIXYNOWDSAPRT-YMGJFFJHSA-N
MW280.50 g/mol
LogP5.19
Rot. Bonds12

About (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine

(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine (PubChem CID 138632933) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine.

Molecular Properties

Compound Name(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine
PubChem CID138632933
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine
SMILES[H]/N=C(\CC)CCC[C@H](C)C[C@H](C/C=C/CC(C)C)NC
InChIInChI=1S/C18H36N2/c1-6-17(19)12-9-11-16(4)14-18(20-5)13-8-7-10-15(2)3/h7-8,15-16,18-20H,6,9-14H2,1-5H3/b8-7+,19-17+/t16-,18-/m0/s1
InChIKeyDFIXYNOWDSAPRT-YMGJFFJHSA-N
XLogP5.19
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine?
The IUPAC name of (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine (CID 138632933) is (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine.
What is the SMILES notation for (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine?
The canonical SMILES for (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine is [H]/N=C(\CC)CCC[C@H](C)C[C@H](C/C=C/CC(C)C)NC.
What is the InChIKey of (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine?
The InChIKey is DFIXYNOWDSAPRT-YMGJFFJHSA-N. The full InChI is InChI=1S/C18H36N2/c1-6-17(19)12-9-11-16(4)14-18(20-5)13-8-7-10-15(2)3/h7-8,15-16,18-20H,6,9-14H2,1-5H3/b8-7+,19-17+/t16-,18-/m0/s1.
What are the key properties of (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine?
(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine has a molecular weight of 280.50 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine is sourced from PubChem (CID 138632933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).