N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine

C12H22N2 — CID 89209429

IUPACN'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine
SMILESC=C/C=C(\C=C\C)NCCCCCN
InChIInChI=1S/C12H22N2/c1-3-8-12(9-4-2)14-11-7-5-6-10-13/h3-4,8-9,14H,1,5-7,10-11,13H2,2H3/b9-4+,12-8+
InChIKeyBPPCFVAETFZTGG-FMQHCKNKSA-N
MW194.32 g/mol
LogP2.35
Rot. Bonds8

About N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine

N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine (PubChem CID 89209429) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine
PubChem CID89209429
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine
SMILESC=C/C=C(\C=C\C)NCCCCCN
InChIInChI=1S/C12H22N2/c1-3-8-12(9-4-2)14-11-7-5-6-10-13/h3-4,8-9,14H,1,5-7,10-11,13H2,2H3/b9-4+,12-8+
InChIKeyBPPCFVAETFZTGG-FMQHCKNKSA-N
XLogP2.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.35
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 N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine?
The IUPAC name of N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine (CID 89209429) is N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine.
What is the SMILES notation for N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine?
The canonical SMILES for N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine is C=C/C=C(\C=C\C)NCCCCCN.
What is the InChIKey of N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine?
The InChIKey is BPPCFVAETFZTGG-FMQHCKNKSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-8-12(9-4-2)14-11-7-5-6-10-13/h3-4,8-9,14H,1,5-7,10-11,13H2,2H3/b9-4+,12-8+.
What are the key properties of N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine?
N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine has a molecular weight of 194.32 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E,5E)-hepta-1,3,5-trien-4-yl]pentane-1,5-diamine is sourced from PubChem (CID 89209429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).