(E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine

C26H54FN3 — CID 156802548

IUPAC(E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine
SMILESCC(/C=C(/NCC(F)C(C)CCCCCCN)C(C)C)CCCCCCNC(C)C
InChIInChI=1S/C26H54FN3/c1-21(2)26(19-23(5)15-11-8-10-14-18-29-22(3)4)30-20-25(27)24(6)16-12-7-9-13-17-28/h19,21-25,29-30H,7-18,20,28H2,1-6H3/b26-19+
InChIKeyQTXHDIOTQJGLGJ-LGUFXXKBSA-N
MW427.74 g/mol
LogP6.58
Rot. Bonds20

About (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine

(E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine (PubChem CID 156802548) has the molecular formula C26H54FN3 and a molecular weight of 427.74 g/mol. Its IUPAC name is (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine.

Molecular Properties

Compound Name(E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine
PubChem CID156802548
Molecular FormulaC26H54FN3
Molecular Weight427.74 g/mol
Exact Mass427.43
IUPAC Name(E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine
SMILESCC(/C=C(/NCC(F)C(C)CCCCCCN)C(C)C)CCCCCCNC(C)C
InChIInChI=1S/C26H54FN3/c1-21(2)26(19-23(5)15-11-8-10-14-18-29-22(3)4)30-20-25(27)24(6)16-12-7-9-13-17-28/h19,21-25,29-30H,7-18,20,28H2,1-6H3/b26-19+
InChIKeyQTXHDIOTQJGLGJ-LGUFXXKBSA-N
XLogP6.58
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine?
The IUPAC name of (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine (CID 156802548) is (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine.
What is the SMILES notation for (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine?
The canonical SMILES for (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine is CC(/C=C(/NCC(F)C(C)CCCCCCN)C(C)C)CCCCCCNC(C)C.
What is the InChIKey of (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine?
The InChIKey is QTXHDIOTQJGLGJ-LGUFXXKBSA-N. The full InChI is InChI=1S/C26H54FN3/c1-21(2)26(19-23(5)15-11-8-10-14-18-29-22(3)4)30-20-25(27)24(6)16-12-7-9-13-17-28/h19,21-25,29-30H,7-18,20,28H2,1-6H3/b26-19+.
What are the key properties of (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine?
(E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine has a molecular weight of 427.74 g/mol, XLogP of 6.58, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine is sourced from PubChem (CID 156802548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).