1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine

C17H34N10+2 — CID 20826262

IUPAC1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine
SMILESC[N+]1(CCn2cc(N)c(N)n2)CCC[N+](C)(CCn2ncc(N)c2N)CC1
InChIInChI=1S/C17H34N10/c1-26(8-4-24-13-15(19)16(20)23-24)6-3-7-27(2,11-10-26)9-5-25-17(21)14(18)12-22-25/h12-13H,3-11,18-19,21H2,1-2H3,(H2,20,23)/q+2
InChIKeySPEIXZAJAAIRDK-UHFFFAOYSA-N
MW378.53 g/mol
LogP-0.59
Rot. Bonds6

About 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine

1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine (PubChem CID 20826262) has the molecular formula C17H34N10+2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine.

Molecular Properties

Compound Name1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine
PubChem CID20826262
Molecular FormulaC17H34N10+2
Molecular Weight378.53 g/mol
Exact Mass378.30
IUPAC Name1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine
SMILESC[N+]1(CCn2cc(N)c(N)n2)CCC[N+](C)(CCn2ncc(N)c2N)CC1
InChIInChI=1S/C17H34N10/c1-26(8-4-24-13-15(19)16(20)23-24)6-3-7-27(2,11-10-26)9-5-25-17(21)14(18)12-22-25/h12-13H,3-11,18-19,21H2,1-2H3,(H2,20,23)/q+2
InChIKeySPEIXZAJAAIRDK-UHFFFAOYSA-N
XLogP-0.59
TPSA139.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine?
The IUPAC name of 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine (CID 20826262) is 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine.
What is the SMILES notation for 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine?
The canonical SMILES for 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine is C[N+]1(CCn2cc(N)c(N)n2)CCC[N+](C)(CCn2ncc(N)c2N)CC1.
What is the InChIKey of 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine?
The InChIKey is SPEIXZAJAAIRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N10/c1-26(8-4-24-13-15(19)16(20)23-24)6-3-7-27(2,11-10-26)9-5-25-17(21)14(18)12-22-25/h12-13H,3-11,18-19,21H2,1-2H3,(H2,20,23)/q+2.
What are the key properties of 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine?
1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine has a molecular weight of 378.53 g/mol, XLogP of -0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4,5-diaminopyrazol-1-yl)ethyl]-1,4-dimethyl-1,4-diazepane-1,4-diium-1-yl]ethyl]pyrazole-3,4-diamine is sourced from PubChem (CID 20826262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).