N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine

C20H36N4 — CID 15204753

IUPACN'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine
SMILESCC(C)c1ccc(NCCCCCN)/c(=N/CCCCCN)cc1
InChIInChI=1S/C20H36N4/c1-17(2)18-9-11-19(23-15-7-3-5-13-21)20(12-10-18)24-16-8-4-6-14-22/h9-12,17H,3-8,13-16,21-22H2,1-2H3,(H,23,24)
InChIKeyLPCLMPBRWWVUKS-UHFFFAOYSA-N
MW332.54 g/mol
LogP3.38
Rot. Bonds12

About N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine

N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine (PubChem CID 15204753) has the molecular formula C20H36N4 and a molecular weight of 332.54 g/mol. Its IUPAC name is N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine
PubChem CID15204753
Molecular FormulaC20H36N4
Molecular Weight332.54 g/mol
Exact Mass332.29
IUPAC NameN'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine
SMILESCC(C)c1ccc(NCCCCCN)/c(=N/CCCCCN)cc1
InChIInChI=1S/C20H36N4/c1-17(2)18-9-11-19(23-15-7-3-5-13-21)20(12-10-18)24-16-8-4-6-14-22/h9-12,17H,3-8,13-16,21-22H2,1-2H3,(H,23,24)
InChIKeyLPCLMPBRWWVUKS-UHFFFAOYSA-N
XLogP3.38
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine?
The IUPAC name of N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine (CID 15204753) is N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine.
What is the SMILES notation for N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine?
The canonical SMILES for N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine is CC(C)c1ccc(NCCCCCN)/c(=N/CCCCCN)cc1.
What is the InChIKey of N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine?
The InChIKey is LPCLMPBRWWVUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4/c1-17(2)18-9-11-19(23-15-7-3-5-13-21)20(12-10-18)24-16-8-4-6-14-22/h9-12,17H,3-8,13-16,21-22H2,1-2H3,(H,23,24).
What are the key properties of N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine?
N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine has a molecular weight of 332.54 g/mol, XLogP of 3.38, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(5-aminopentylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]pentane-1,5-diamine is sourced from PubChem (CID 15204753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).