1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine

C8H20N10 — CID 176534110

IUPAC1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine
SMILES[H]/N=C(\N)N=C(N)NN(CCCC)/C(N=C(N)N)=N/[H]
InChIInChI=1S/C8H20N10/c1-2-3-4-18(8(14)16-6(11)12)17-7(13)15-5(9)10/h2-4H2,1H3,(H5,11,12,14,16)(H6,9,10,13,15,17)
InChIKeyYRZSRRJCLVPYKU-UHFFFAOYSA-N
MW256.32 g/mol
LogP-1.99
Rot. Bonds3

About 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine

1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine (PubChem CID 176534110) has the molecular formula C8H20N10 and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine
PubChem CID176534110
Molecular FormulaC8H20N10
Molecular Weight256.32 g/mol
Exact Mass256.19
IUPAC Name1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine
SMILES[H]/N=C(\N)N=C(N)NN(CCCC)/C(N=C(N)N)=N/[H]
InChIInChI=1S/C8H20N10/c1-2-3-4-18(8(14)16-6(11)12)17-7(13)15-5(9)10/h2-4H2,1H3,(H5,11,12,14,16)(H6,9,10,13,15,17)
InChIKeyYRZSRRJCLVPYKU-UHFFFAOYSA-N
XLogP-1.99
TPSA191.77 Ų
H-Bond Donors7
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.32
LogP ≤ 5-1.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine?
The IUPAC name of 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine (CID 176534110) is 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine.
What is the SMILES notation for 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine?
The canonical SMILES for 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine is [H]/N=C(\N)N=C(N)NN(CCCC)/C(N=C(N)N)=N/[H].
What is the InChIKey of 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine?
The InChIKey is YRZSRRJCLVPYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N10/c1-2-3-4-18(8(14)16-6(11)12)17-7(13)15-5(9)10/h2-4H2,1H3,(H5,11,12,14,16)(H6,9,10,13,15,17).
What are the key properties of 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine?
1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine has a molecular weight of 256.32 g/mol, XLogP of -1.99, 3 rotatable bonds, 7 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(N'-carbamimidoylcarbamimidoyl)amino]-3-(diaminomethylidene)guanidine is sourced from PubChem (CID 176534110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).