formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine

C23H42N2 — CID 88799842

IUPACformonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine
SMILESC#N.C=CCC(CC=C)(CC=C)NCCCCCCCCCCCC
InChIInChI=1S/C22H41N.CHN/c1-5-9-10-11-12-13-14-15-16-17-21-23-22(18-6-2,19-7-3)20-8-4;1-2/h6-8,23H,2-5,9-21H2,1H3;1H
InChIKeyXBAFLHLBRCUFKQ-UHFFFAOYSA-N
MW346.60 g/mol
LogP7.10
Rot. Bonds18

About formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine

formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine (PubChem CID 88799842) has the molecular formula C23H42N2 and a molecular weight of 346.60 g/mol. Its IUPAC name is formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine.

Molecular Properties

Compound Nameformonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine
PubChem CID88799842
Molecular FormulaC23H42N2
Molecular Weight346.60 g/mol
Exact Mass346.33
IUPAC Nameformonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine
SMILESC#N.C=CCC(CC=C)(CC=C)NCCCCCCCCCCCC
InChIInChI=1S/C22H41N.CHN/c1-5-9-10-11-12-13-14-15-16-17-21-23-22(18-6-2,19-7-3)20-8-4;1-2/h6-8,23H,2-5,9-21H2,1H3;1H
InChIKeyXBAFLHLBRCUFKQ-UHFFFAOYSA-N
XLogP7.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 57.10
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 formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine?
The IUPAC name of formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine (CID 88799842) is formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine.
What is the SMILES notation for formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine?
The canonical SMILES for formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine is C#N.C=CCC(CC=C)(CC=C)NCCCCCCCCCCCC.
What is the InChIKey of formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine?
The InChIKey is XBAFLHLBRCUFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N.CHN/c1-5-9-10-11-12-13-14-15-16-17-21-23-22(18-6-2,19-7-3)20-8-4;1-2/h6-8,23H,2-5,9-21H2,1H3;1H.
What are the key properties of formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine?
formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine has a molecular weight of 346.60 g/mol, XLogP of 7.10, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;N-(4-prop-2-enylhepta-1,6-dien-4-yl)dodecan-1-amine is sourced from PubChem (CID 88799842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).