1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride

C8H19Cl2N5 — CID 176522828

IUPAC1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(N)=N/C(CC)CCCCl
InChIInChI=1S/C8H18ClN5.ClH/c1-2-6(4-3-5-9)13-8(12)14-7(10)11;/h6H,2-5H2,1H3,(H6,10,11,12,13,14);1H
InChIKeyCBKOEHUYVONSRV-UHFFFAOYSA-N
MW256.18 g/mol
LogP1.00
Rot. Bonds5

About 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride

1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride (PubChem CID 176522828) has the molecular formula C8H19Cl2N5 and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride
PubChem CID176522828
Molecular FormulaC8H19Cl2N5
Molecular Weight256.18 g/mol
Exact Mass255.10
IUPAC Name1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(N)=N/C(CC)CCCCl
InChIInChI=1S/C8H18ClN5.ClH/c1-2-6(4-3-5-9)13-8(12)14-7(10)11;/h6H,2-5H2,1H3,(H6,10,11,12,13,14);1H
InChIKeyCBKOEHUYVONSRV-UHFFFAOYSA-N
XLogP1.00
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride?
The IUPAC name of 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride (CID 176522828) is 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride.
What is the SMILES notation for 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride?
The canonical SMILES for 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(N)=N/C(CC)CCCCl.
What is the InChIKey of 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride?
The InChIKey is CBKOEHUYVONSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClN5.ClH/c1-2-6(4-3-5-9)13-8(12)14-7(10)11;/h6H,2-5H2,1H3,(H6,10,11,12,13,14);1H.
What are the key properties of 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride?
1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride has a molecular weight of 256.18 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride is sourced from PubChem (CID 176522828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).