6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine

C14H23N7 — CID 137243599

IUPAC6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine
SMILESCCCCCCCC/N=c1\nc(N)c2nc[nH]c2c(N)n1
InChIInChI=1S/C14H23N7/c1-2-3-4-5-6-7-8-17-14-20-12(15)10-11(13(16)21-14)19-9-18-10/h9H,2-8H2,1H3,(H,18,19)(H4,15,16,17,20,21)
InChIKeyFIBSEBOJYSBEBL-UHFFFAOYSA-N
MW289.39 g/mol
LogP1.78
Rot. Bonds7

About 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine

6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine (PubChem CID 137243599) has the molecular formula C14H23N7 and a molecular weight of 289.39 g/mol. Its IUPAC name is 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine.

Molecular Properties

Compound Name6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine
PubChem CID137243599
Molecular FormulaC14H23N7
Molecular Weight289.39 g/mol
Exact Mass289.20
IUPAC Name6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine
SMILESCCCCCCCC/N=c1\nc(N)c2nc[nH]c2c(N)n1
InChIInChI=1S/C14H23N7/c1-2-3-4-5-6-7-8-17-14-20-12(15)10-11(13(16)21-14)19-9-18-10/h9H,2-8H2,1H3,(H,18,19)(H4,15,16,17,20,21)
InChIKeyFIBSEBOJYSBEBL-UHFFFAOYSA-N
XLogP1.78
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Butyladenine
CID 135435069
6-ethylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine
CID 135939021
3H-Purin-6-amine, 3-pentyl-
CID 135435070
3-Hexylpurin-6-amine
CID 135435071
3-pentyl-7H-purin-6-imine;hydrobromide;hydrochloride
CID 136609994
6-octadecylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine
CID 135939020
1-(5-methyl-1H-imidazol-4-yl)methanamine hydrochloride
CID 56773750
1-[(4-methyl-1H-imidazol-5-yl)methyl]azocane
CID 6456284
N-[(5-methyl-1H-imidazol-4-yl)methyl]cyclohexanamine
CID 42776872
Hydroxy-3-nonyl-adenine
CID 129651449
(4-methyl-1H-imidazol-5-yl)methanamine
CID 20393969
1,8-Dihydroimidazo[4,5-e][1,3]diazepine
CID 90864433

Frequently Asked Questions

What is the IUPAC name of 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine?
The IUPAC name of 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine (CID 137243599) is 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine.
What is the SMILES notation for 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine?
The canonical SMILES for 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine is CCCCCCCC/N=c1\nc(N)c2nc[nH]c2c(N)n1.
What is the InChIKey of 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine?
The InChIKey is FIBSEBOJYSBEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7/c1-2-3-4-5-6-7-8-17-14-20-12(15)10-11(13(16)21-14)19-9-18-10/h9H,2-8H2,1H3,(H,18,19)(H4,15,16,17,20,21).
What are the key properties of 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine?
6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine has a molecular weight of 289.39 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octylimino-1H-imidazo[4,5-e][1,3]diazepine-4,8-diamine is sourced from PubChem (CID 137243599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).