benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride

C12H24ClN7 — CID 176543735

IUPACbenzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
SMILESCl.Nc1cccc(N)c1.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C6H15N5.C6H8N2.ClH/c1-2-3-4-10-6(9)11-5(7)8;7-5-2-1-3-6(8)4-5;/h2-4H2,1H3,(H6,7,8,9,10,11);1-4H,7-8H2;1H
InChIKeyPDULKNSSRXGZQY-UHFFFAOYSA-N
MW301.83 g/mol
LogP0.86
Rot. Bonds3

About benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride

benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride (PubChem CID 176543735) has the molecular formula C12H24ClN7 and a molecular weight of 301.83 g/mol. Its IUPAC name is benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride.

Molecular Properties

Compound Namebenzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
PubChem CID176543735
Molecular FormulaC12H24ClN7
Molecular Weight301.83 g/mol
Exact Mass301.18
IUPAC Namebenzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
SMILESCl.Nc1cccc(N)c1.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C6H15N5.C6H8N2.ClH/c1-2-3-4-10-6(9)11-5(7)8;7-5-2-1-3-6(8)4-5;/h2-4H2,1H3,(H6,7,8,9,10,11);1-4H,7-8H2;1H
InChIKeyPDULKNSSRXGZQY-UHFFFAOYSA-N
XLogP0.86
TPSA152.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.83
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
2-butyl-1-carbamimidoylguanidine;2-phenylethanol;hydrochloride
CID 176531380
2-butyl-1-carbamimidoylguanidine;cyanic acid;hydrochloride
CID 176524968
2-butyl-1-carbamimidoylguanidine;dihydroxy(dioxo)chromium;hydrochloride
CID 176527980
CID 176522224
CID 176522224
1-carbamimidoyl-2-hexylguanidine
CID 176518657
acetyl chloride;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176521105
2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride
CID 176532485
2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride
CID 176531382
2-butyl-1-carbamimidoylguanidine;nitric acid;hydrochloride
CID 176536553
2-butyl-1-carbamimidoylguanidine;1,2-diphenylguanidine
CID 176533869
(E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine
CID 176533786

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride?
The IUPAC name of benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride (CID 176543735) is benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride.
What is the SMILES notation for benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride?
The canonical SMILES for benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride is Cl.Nc1cccc(N)c1.[H]/N=C(\N)N/C(N)=N/CCCC.
What is the InChIKey of benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride?
The InChIKey is PDULKNSSRXGZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5.C6H8N2.ClH/c1-2-3-4-10-6(9)11-5(7)8;7-5-2-1-3-6(8)4-5;/h2-4H2,1H3,(H6,7,8,9,10,11);1-4H,7-8H2;1H.
What are the key properties of benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride?
benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride has a molecular weight of 301.83 g/mol, XLogP of 0.86, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride is sourced from PubChem (CID 176543735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).