3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine

C26H53N3 — CID 87560197

IUPAC3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine
SMILESCC(C)CC/C(=N\C(C)CCNCCC(C)/N=C(\CCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C26H53N3/c1-19(2)11-13-25(21(5)6)28-23(9)15-17-27-18-16-24(10)29-26(22(7)8)14-12-20(3)4/h19-24,27H,11-18H2,1-10H3/b28-25+,29-26+
InChIKeyDXWGXUUCIZKYCA-XQHINZDJSA-N
MW407.73 g/mol
LogP7.20
Rot. Bonds16

About 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine

3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine (PubChem CID 87560197) has the molecular formula C26H53N3 and a molecular weight of 407.73 g/mol. Its IUPAC name is 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine
PubChem CID87560197
Molecular FormulaC26H53N3
Molecular Weight407.73 g/mol
Exact Mass407.42
IUPAC Name3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine
SMILESCC(C)CC/C(=N\C(C)CCNCCC(C)/N=C(\CCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C26H53N3/c1-19(2)11-13-25(21(5)6)28-23(9)15-17-27-18-16-24(10)29-26(22(7)8)14-12-20(3)4/h19-24,27H,11-18H2,1-10H3/b28-25+,29-26+
InChIKeyDXWGXUUCIZKYCA-XQHINZDJSA-N
XLogP7.20
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine?
The IUPAC name of 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine (CID 87560197) is 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine.
What is the SMILES notation for 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine?
The canonical SMILES for 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine is CC(C)CC/C(=N\C(C)CCNCCC(C)/N=C(\CCC(C)C)C(C)C)C(C)C.
What is the InChIKey of 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine?
The InChIKey is DXWGXUUCIZKYCA-XQHINZDJSA-N. The full InChI is InChI=1S/C26H53N3/c1-19(2)11-13-25(21(5)6)28-23(9)15-17-27-18-16-24(10)29-26(22(7)8)14-12-20(3)4/h19-24,27H,11-18H2,1-10H3/b28-25+,29-26+.
What are the key properties of 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine?
3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine has a molecular weight of 407.73 g/mol, XLogP of 7.20, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylheptan-3-ylideneamino)-N-[3-(2,6-dimethylheptan-3-ylideneamino)butyl]butan-1-amine is sourced from PubChem (CID 87560197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).