1-(diaminomethylideneamino)-1-pentan-3-ylguanidine

C7H18N6 — CID 90807273

IUPAC1-(diaminomethylideneamino)-1-pentan-3-ylguanidine
SMILES[H]/N=C(\N)N(N=C(N)N)C(CC)CC
InChIInChI=1S/C7H18N6/c1-3-5(4-2)13(7(10)11)12-6(8)9/h5H,3-4H2,1-2H3,(H3,10,11)(H4,8,9,12)
InChIKeyCXABEVYAYPMPKT-UHFFFAOYSA-N
MW186.26 g/mol
LogP-0.44
Rot. Bonds4

About 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine

1-(diaminomethylideneamino)-1-pentan-3-ylguanidine (PubChem CID 90807273) has the molecular formula C7H18N6 and a molecular weight of 186.26 g/mol. Its IUPAC name is 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine.

Molecular Properties

Compound Name1-(diaminomethylideneamino)-1-pentan-3-ylguanidine
PubChem CID90807273
Molecular FormulaC7H18N6
Molecular Weight186.26 g/mol
Exact Mass186.16
IUPAC Name1-(diaminomethylideneamino)-1-pentan-3-ylguanidine
SMILES[H]/N=C(\N)N(N=C(N)N)C(CC)CC
InChIInChI=1S/C7H18N6/c1-3-5(4-2)13(7(10)11)12-6(8)9/h5H,3-4H2,1-2H3,(H3,10,11)(H4,8,9,12)
InChIKeyCXABEVYAYPMPKT-UHFFFAOYSA-N
XLogP-0.44
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
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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Related Compounds

1-(Diaminomethylideneamino)-1-hexylguanidine
CID 21832639
1-Amino-1-propan-2-ylguanidine
CID 86084669

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine?
The IUPAC name of 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine (CID 90807273) is 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine.
What is the SMILES notation for 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine?
The canonical SMILES for 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine is [H]/N=C(\N)N(N=C(N)N)C(CC)CC.
What is the InChIKey of 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine?
The InChIKey is CXABEVYAYPMPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N6/c1-3-5(4-2)13(7(10)11)12-6(8)9/h5H,3-4H2,1-2H3,(H3,10,11)(H4,8,9,12).
What are the key properties of 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine?
1-(diaminomethylideneamino)-1-pentan-3-ylguanidine has a molecular weight of 186.26 g/mol, XLogP of -0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylideneamino)-1-pentan-3-ylguanidine is sourced from PubChem (CID 90807273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).