Arcaine

C6H16N6 — CID 2227

IUPAC2-[4-(diaminomethylideneamino)butyl]guanidine
SMILESC(CCN=C(N)N)CN=C(N)N
InChIInChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
InChIKeyHGMDNMBBCKDWTQ-UHFFFAOYSA-N
MW172.23 g/mol
LogP-2.20
Rot. Bonds5

About Arcaine

Arcaine (PubChem CID 2227) has the molecular formula C6H16N6 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-[4-(diaminomethylideneamino)butyl]guanidine.

Molecular Properties

Compound NameArcaine
PubChem CID2227
Molecular FormulaC6H16N6
Molecular Weight172.23 g/mol
Exact Mass172.14
IUPAC Name2-[4-(diaminomethylideneamino)butyl]guanidine
SMILESC(CCN=C(N)N)CN=C(N)N
InChIInChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)
InChIKeyHGMDNMBBCKDWTQ-UHFFFAOYSA-N
XLogP-2.20
TPSA129.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity145

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
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

Agmatine
CID 199
Buformin
CID 2468
Agmatinium(2+)
CID 5257176
1-(5-Aminopentyl)guanidine
CID 21298950
Audouine
CID 42788
Buformin Hydrochloride
CID 84976
Guanidine, butanedi-, dihydrochloride
CID 94117
1,6-Diguanidinohexane
CID 23819
2-Butylguanidine
CID 199249
N-(4-Amino-butyl)-guanidine dihydrochloride
CID 12358361
Propylbiguanide
CID 30119
3,8-Diimino-2,4,7,9-tetraazadecanediimidamide
CID 112926

Frequently Asked Questions

What is the IUPAC name of Arcaine?
The IUPAC name of Arcaine (CID 2227) is 2-[4-(diaminomethylideneamino)butyl]guanidine.
What is the SMILES notation for Arcaine?
The canonical SMILES for Arcaine is C(CCN=C(N)N)CN=C(N)N.
What is the InChIKey of Arcaine?
The InChIKey is HGMDNMBBCKDWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12).
What are the key properties of Arcaine?
Arcaine has a molecular weight of 172.23 g/mol, XLogP of -2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Arcaine is sourced from PubChem (CID 2227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).