1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine

C25H52N2 — CID 155187257

IUPAC1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine
SMILESC=C(CCCCCCCCCCCCCCCC)CCC(C)(N)CN(C)C
InChIInChI=1S/C25H52N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2)21-22-25(3,26)23-27(4)5/h2,6-23,26H2,1,3-5H3
InChIKeyMDAOJRYWCOQIJW-UHFFFAOYSA-N
MW380.71 g/mol
LogP7.47
Rot. Bonds20

About 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine

1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine (PubChem CID 155187257) has the molecular formula C25H52N2 and a molecular weight of 380.71 g/mol. Its IUPAC name is 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine
PubChem CID155187257
Molecular FormulaC25H52N2
Molecular Weight380.71 g/mol
Exact Mass380.41
IUPAC Name1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine
SMILESC=C(CCCCCCCCCCCCCCCC)CCC(C)(N)CN(C)C
InChIInChI=1S/C25H52N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2)21-22-25(3,26)23-27(4)5/h2,6-23,26H2,1,3-5H3
InChIKeyMDAOJRYWCOQIJW-UHFFFAOYSA-N
XLogP7.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.71
LogP ≤ 57.47
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 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine?
The IUPAC name of 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine (CID 155187257) is 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine?
The canonical SMILES for 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine is C=C(CCCCCCCCCCCCCCCC)CCC(C)(N)CN(C)C.
What is the InChIKey of 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine?
The InChIKey is MDAOJRYWCOQIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2)21-22-25(3,26)23-27(4)5/h2,6-23,26H2,1,3-5H3.
What are the key properties of 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine?
1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine has a molecular weight of 380.71 g/mol, XLogP of 7.47, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-trimethyl-5-methylidenehenicosane-1,2-diamine is sourced from PubChem (CID 155187257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).