(E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine

C34H64F2N2 — CID 167038708

IUPAC(E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine
SMILES[H]/N=C(\CCCN(C)C)CC(CCCCCCC)CCCCCCCC(=C)CC/C=C/C(F)(F)CCCCC
InChIInChI=1S/C34H64F2N2/c1-6-8-10-12-16-24-32(30-33(37)26-21-29-38(4)5)25-17-14-11-13-15-22-31(3)23-18-20-28-34(35,36)27-19-9-7-2/h20,28,32,37H,3,6-19,21-27,29-30H2,1-2,4-5H3/b28-20+,37-33+
InChIKeyAVSZBPJGBWAGSR-JZDJPGNUSA-N
MW538.90 g/mol
LogP11.55
Rot. Bonds28

About (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine

(E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine (PubChem CID 167038708) has the molecular formula C34H64F2N2 and a molecular weight of 538.90 g/mol. Its IUPAC name is (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine.

Molecular Properties

Compound Name(E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine
PubChem CID167038708
Molecular FormulaC34H64F2N2
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name(E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine
SMILES[H]/N=C(\CCCN(C)C)CC(CCCCCCC)CCCCCCCC(=C)CC/C=C/C(F)(F)CCCCC
InChIInChI=1S/C34H64F2N2/c1-6-8-10-12-16-24-32(30-33(37)26-21-29-38(4)5)25-17-14-11-13-15-22-31(3)23-18-20-28-34(35,36)27-19-9-7-2/h20,28,32,37H,3,6-19,21-27,29-30H2,1-2,4-5H3/b28-20+,37-33+
InChIKeyAVSZBPJGBWAGSR-JZDJPGNUSA-N
XLogP11.55
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine?
The IUPAC name of (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine (CID 167038708) is (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine.
What is the SMILES notation for (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine?
The canonical SMILES for (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine is [H]/N=C(\CCCN(C)C)CC(CCCCCCC)CCCCCCCC(=C)CC/C=C/C(F)(F)CCCCC.
What is the InChIKey of (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine?
The InChIKey is AVSZBPJGBWAGSR-JZDJPGNUSA-N. The full InChI is InChI=1S/C34H64F2N2/c1-6-8-10-12-16-24-32(30-33(37)26-21-29-38(4)5)25-17-14-11-13-15-22-31(3)23-18-20-28-34(35,36)27-19-9-7-2/h20,28,32,37H,3,6-19,21-27,29-30H2,1-2,4-5H3/b28-20+,37-33+.
What are the key properties of (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine?
(E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine has a molecular weight of 538.90 g/mol, XLogP of 11.55, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-19,19-difluoro-6-heptyl-4-imino-N,N-dimethyl-14-methylidenetetracos-17-en-1-amine is sourced from PubChem (CID 167038708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).