(N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride

C5H14ClN5 — CID 20889

IUPAC(N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride
SMILES[Cl-].[H]/N=C(\N)N=C(N)[NH2+]C(C)C
InChIInChI=1S/C5H13N5.ClH/c1-3(2)9-5(8)10-4(6)7;/h3H,1-2H3,(H6,6,7,8,9,10);1H
InChIKeyXGYJEGYASMHSSX-UHFFFAOYSA-N
MW179.66 g/mol
LogP-4.83
Rot. Bonds1

About (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride

(N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride (PubChem CID 20889) has the molecular formula C5H14ClN5 and a molecular weight of 179.66 g/mol. Its IUPAC name is (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride.

Molecular Properties

Compound Name(N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride
PubChem CID20889
Molecular FormulaC5H14ClN5
Molecular Weight179.66 g/mol
Exact Mass179.09
IUPAC Name(N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride
SMILES[Cl-].[H]/N=C(\N)N=C(N)[NH2+]C(C)C
InChIInChI=1S/C5H13N5.ClH/c1-3(2)9-5(8)10-4(6)7;/h3H,1-2H3,(H6,6,7,8,9,10);1H
InChIKeyXGYJEGYASMHSSX-UHFFFAOYSA-N
XLogP-4.83
TPSA104.86 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.66
LogP ≤ 5-4.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 9570185
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Biguanide, 1-propyl-, monohydrochloride
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Guanidine, N,N'-bis(1-methylethyl)-, monohydrochloride
CID 198193
4-Methyl-1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
CID 23132630
Guanidine, N-cyano-N',N''-bis(1-methylethyl)-
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1-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine
CID 135773304
2-(2-Fluoroethyl)-1-propan-2-ylguanidine
CID 123994639
N-butyl-1-carbamimidamido-N'-ethylmethanimidamide hydrochloride
CID 176523605
1-Carbamimidoyl-2-propan-2-ylguanidine;hydrochloride
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1-Butyl-3-(diaminomethylidene)guanidine
CID 176521725

Frequently Asked Questions

What is the IUPAC name of (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride?
The IUPAC name of (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride (CID 20889) is (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride.
What is the SMILES notation for (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride?
The canonical SMILES for (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride is [Cl-].[H]/N=C(\N)N=C(N)[NH2+]C(C)C.
What is the InChIKey of (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride?
The InChIKey is XGYJEGYASMHSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N5.ClH/c1-3(2)9-5(8)10-4(6)7;/h3H,1-2H3,(H6,6,7,8,9,10);1H.
What are the key properties of (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride?
(N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride has a molecular weight of 179.66 g/mol, XLogP of -4.83, 1 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (N'-carbamimidoylcarbamimidoyl)-propan-2-ylazanium chloride is sourced from PubChem (CID 20889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).