1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine

C20H38N2 — CID 135129677

IUPAC1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine
SMILESC=C(/C=C\C)NC(C)C(=C)C(C)(C)CCNCCCCCC
InChIInChI=1S/C20H38N2/c1-8-10-11-12-15-21-16-14-20(6,7)18(4)19(5)22-17(3)13-9-2/h9,13,19,21-22H,3-4,8,10-12,14-16H2,1-2,5-7H3/b13-9-
InChIKeyCUURZWJFWYRNOM-LCYFTJDESA-N
MW306.54 g/mol
LogP5.20
Rot. Bonds13

About 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine

1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine (PubChem CID 135129677) has the molecular formula C20H38N2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine.

Molecular Properties

Compound Name1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine
PubChem CID135129677
Molecular FormulaC20H38N2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC Name1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine
SMILESC=C(/C=C\C)NC(C)C(=C)C(C)(C)CCNCCCCCC
InChIInChI=1S/C20H38N2/c1-8-10-11-12-15-21-16-14-20(6,7)18(4)19(5)22-17(3)13-9-2/h9,13,19,21-22H,3-4,8,10-12,14-16H2,1-2,5-7H3/b13-9-
InChIKeyCUURZWJFWYRNOM-LCYFTJDESA-N
XLogP5.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine?
The IUPAC name of 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine (CID 135129677) is 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine.
What is the SMILES notation for 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine?
The canonical SMILES for 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine is C=C(/C=C\C)NC(C)C(=C)C(C)(C)CCNCCCCCC.
What is the InChIKey of 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine?
The InChIKey is CUURZWJFWYRNOM-LCYFTJDESA-N. The full InChI is InChI=1S/C20H38N2/c1-8-10-11-12-15-21-16-14-20(6,7)18(4)19(5)22-17(3)13-9-2/h9,13,19,21-22H,3-4,8,10-12,14-16H2,1-2,5-7H3/b13-9-.
What are the key properties of 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine?
1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine has a molecular weight of 306.54 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-hexyl-3,3-dimethyl-4-methylidene-5-N-[(3Z)-penta-1,3-dien-2-yl]hexane-1,5-diamine is sourced from PubChem (CID 135129677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).