3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine

C21H36N2 — CID 134391114

IUPAC3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine
SMILESC=C(NC(CC)CCCCC)C(=C)NC(CC)C1=CCCC=C1
InChIInChI=1S/C21H36N2/c1-6-9-11-16-20(7-2)22-17(4)18(5)23-21(8-3)19-14-12-10-13-15-19/h12,14-15,20-23H,4-11,13,16H2,1-3H3
InChIKeyAWIWZZAZKXMKGA-UHFFFAOYSA-N
MW316.53 g/mol
LogP5.61
Rot. Bonds12

About 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine

3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine (PubChem CID 134391114) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine.

Molecular Properties

Compound Name3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine
PubChem CID134391114
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine
SMILESC=C(NC(CC)CCCCC)C(=C)NC(CC)C1=CCCC=C1
InChIInChI=1S/C21H36N2/c1-6-9-11-16-20(7-2)22-17(4)18(5)23-21(8-3)19-14-12-10-13-15-19/h12,14-15,20-23H,4-11,13,16H2,1-3H3
InChIKeyAWIWZZAZKXMKGA-UHFFFAOYSA-N
XLogP5.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine?
The IUPAC name of 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine (CID 134391114) is 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine.
What is the SMILES notation for 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine?
The canonical SMILES for 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine is C=C(NC(CC)CCCCC)C(=C)NC(CC)C1=CCCC=C1.
What is the InChIKey of 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine?
The InChIKey is AWIWZZAZKXMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2/c1-6-9-11-16-20(7-2)22-17(4)18(5)23-21(8-3)19-14-12-10-13-15-19/h12,14-15,20-23H,4-11,13,16H2,1-3H3.
What are the key properties of 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine?
3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine has a molecular weight of 316.53 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-cyclohexa-1,5-dien-1-ylpropyl)-2-N-octan-3-ylbuta-1,3-diene-2,3-diamine is sourced from PubChem (CID 134391114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).