1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine

C16H35N5 — CID 134103287

IUPAC1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine
SMILESCCCCCC/N=C(\N)N/C(N)=N/C(C)(C)CC(C)(C)C
InChIInChI=1S/C16H35N5/c1-7-8-9-10-11-19-13(17)20-14(18)21-16(5,6)12-15(2,3)4/h7-12H2,1-6H3,(H5,17,18,19,20,21)
InChIKeyVYTQVTATQJIGBR-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.00
Rot. Bonds7

About 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine

1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine (PubChem CID 134103287) has the molecular formula C16H35N5 and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine.

Molecular Properties

Compound Name1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine
PubChem CID134103287
Molecular FormulaC16H35N5
Molecular Weight297.49 g/mol
Exact Mass297.29
IUPAC Name1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine
SMILESCCCCCC/N=C(\N)N/C(N)=N/C(C)(C)CC(C)(C)C
InChIInChI=1S/C16H35N5/c1-7-8-9-10-11-19-13(17)20-14(18)21-16(5,6)12-15(2,3)4/h7-12H2,1-6H3,(H5,17,18,19,20,21)
InChIKeyVYTQVTATQJIGBR-UHFFFAOYSA-N
XLogP3.00
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.00
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

1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
(N'-hexylcarbamimidoyl)urea
CID 87601330
1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine
CID 129026582
1-carbamimidoyl-2-hexylguanidine
CID 176518657
1-ethyl-2-nonylguanidine
CID 111034740
2-(2,4,4,5-tetramethylhexan-2-yl)-1-[N'-(2,4,4,5-tetramethylhexan-2-yl)carbamimidoyl]guanidine
CID 155071905
2-hexyl-1-(2,3,3-trimethylheptan-2-yl)guanidine
CID 141123572
2-nonyl-1-propan-2-ylguanidine
CID 111034727
1-[amino-[2-[amino-[(N'-heptylcarbamimidoyl)amino]methylidene]hydrazinyl]methylidene]-2-methylguanidine
CID 176535600
(N'-butylcarbamimidoyl)urea
CID 10975769
1-dodecyl-3-[(N'-dodecylcarbamimidoyl)carbamothioyl]thiourea
CID 2825027

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine?
The IUPAC name of 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine (CID 134103287) is 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine.
What is the SMILES notation for 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine?
The canonical SMILES for 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine is CCCCCC/N=C(\N)N/C(N)=N/C(C)(C)CC(C)(C)C.
What is the InChIKey of 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine?
The InChIKey is VYTQVTATQJIGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5/c1-7-8-9-10-11-19-13(17)20-14(18)21-16(5,6)12-15(2,3)4/h7-12H2,1-6H3,(H5,17,18,19,20,21).
What are the key properties of 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine?
1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine has a molecular weight of 297.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine is sourced from PubChem (CID 134103287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).