2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride

C12H28ClN5 — CID 176530565

IUPAC2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N=C(N)N(CCCCC)CCCCC
InChIInChI=1S/C12H27N5.ClH/c1-3-5-7-9-17(10-8-6-4-2)12(15)16-11(13)14;/h3-10H2,1-2H3,(H5,13,14,15,16);1H
InChIKeyMNFVOBDZWLQHFW-UHFFFAOYSA-N
MW277.84 g/mol
LogP2.30
Rot. Bonds8

About 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride

2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride (PubChem CID 176530565) has the molecular formula C12H28ClN5 and a molecular weight of 277.84 g/mol. Its IUPAC name is 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride.

Molecular Properties

Compound Name2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
PubChem CID176530565
Molecular FormulaC12H28ClN5
Molecular Weight277.84 g/mol
Exact Mass277.20
IUPAC Name2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N=C(N)N(CCCCC)CCCCC
InChIInChI=1S/C12H27N5.ClH/c1-3-5-7-9-17(10-8-6-4-2)12(15)16-11(13)14;/h3-10H2,1-2H3,(H5,13,14,15,16);1H
InChIKeyMNFVOBDZWLQHFW-UHFFFAOYSA-N
XLogP2.30
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
2-carbamimidoyl-1-ethyl-1-propylguanidine;hydrochloride
CID 176546682
1-butyl-1-tert-butyl-2-carbamimidoylguanidine
CID 176525602
2-carbamimidoyl-1-cuban-1-yl-1-hexylguanidine
CID 176528162
1-dodecyl-1-pentylguanidine
CID 88762865
1,1-didodecylguanidine
CID 23103902
2-carbamimidoyl-1,1-dimethylguanidine;ethanol;hydrochloride
CID 176531718
2-carbamimidoyl-1,1-dimethylguanidine;dodecanoic acid
CID 176517010
1-tert-butyl-2-carbamimidoyl-1-propylguanidine
CID 176525603
3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride
CID 86657167
CID 22121637
CID 22121637

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride?
The IUPAC name of 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride (CID 176530565) is 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride.
What is the SMILES notation for 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride?
The canonical SMILES for 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride is Cl.[H]/N=C(\N)N=C(N)N(CCCCC)CCCCC.
What is the InChIKey of 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride?
The InChIKey is MNFVOBDZWLQHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5.ClH/c1-3-5-7-9-17(10-8-6-4-2)12(15)16-11(13)14;/h3-10H2,1-2H3,(H5,13,14,15,16);1H.
What are the key properties of 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride?
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride has a molecular weight of 277.84 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride is sourced from PubChem (CID 176530565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).