1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride

C12H26ClN5 — CID 53307318

IUPAC1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride
SMILESCCCCCC/N=C(\N)N/C(N)=N/CC1CC1.Cl
InChIInChI=1S/C12H25N5.ClH/c1-2-3-4-5-8-15-11(13)17-12(14)16-9-10-6-7-10;/h10H,2-9H2,1H3,(H5,13,14,15,16,17);1H
InChIKeyVTGQSVAYKWRPNI-UHFFFAOYSA-N
MW275.83 g/mol
LogP1.62
Rot. Bonds7

About 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride

1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride (PubChem CID 53307318) has the molecular formula C12H26ClN5 and a molecular weight of 275.83 g/mol. Its IUPAC name is 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride
PubChem CID53307318
Molecular FormulaC12H26ClN5
Molecular Weight275.83 g/mol
Exact Mass275.19
IUPAC Name1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride
SMILESCCCCCC/N=C(\N)N/C(N)=N/CC1CC1.Cl
InChIInChI=1S/C12H25N5.ClH/c1-2-3-4-5-8-15-11(13)17-12(14)16-9-10-6-7-10;/h10H,2-9H2,1H3,(H5,13,14,15,16,17);1H
InChIKeyVTGQSVAYKWRPNI-UHFFFAOYSA-N
XLogP1.62
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.83
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 176518460
CID 176518460
CID 176525743
CID 176525743
CID 53307316
CID 53307316
CID 53307317
CID 53307317
CID 53307319
CID 53307319
CID 76005605
CID 76005605
CID 89123901
CID 89123901
CID 89123933
CID 89123933
CID 90337316
CID 90337316
CID 117676954
CID 117676954
CID 134427483
CID 134427483
CID 140599396
CID 140599396

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride?
The IUPAC name of 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride (CID 53307318) is 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride.
What is the SMILES notation for 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride?
The canonical SMILES for 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride is CCCCCC/N=C(\N)N/C(N)=N/CC1CC1.Cl.
What is the InChIKey of 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride?
The InChIKey is VTGQSVAYKWRPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5.ClH/c1-2-3-4-5-8-15-11(13)17-12(14)16-9-10-6-7-10;/h10H,2-9H2,1H3,(H5,13,14,15,16,17);1H.
What are the key properties of 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride?
1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride has a molecular weight of 275.83 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine;hydrochloride is sourced from PubChem (CID 53307318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).