2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine

C17H38N6 — CID 91151127

IUPAC2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine
SMILESCCCCCCCCCCCCN/C(N)=N/CCCN=C(N)N
InChIInChI=1S/C17H38N6/c1-2-3-4-5-6-7-8-9-10-11-13-22-17(20)23-15-12-14-21-16(18)19/h2-15H2,1H3,(H4,18,19,21)(H3,20,22,23)
InChIKeyVDMDMPLZWUCVME-UHFFFAOYSA-N
MW326.53 g/mol
LogP2.48
Rot. Bonds15

About 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine

2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine (PubChem CID 91151127) has the molecular formula C17H38N6 and a molecular weight of 326.53 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine
PubChem CID91151127
Molecular FormulaC17H38N6
Molecular Weight326.53 g/mol
Exact Mass326.32
IUPAC Name2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine
SMILESCCCCCCCCCCCCN/C(N)=N/CCCN=C(N)N
InChIInChI=1S/C17H38N6/c1-2-3-4-5-6-7-8-9-10-11-13-22-17(20)23-15-12-14-21-16(18)19/h2-15H2,1H3,(H4,18,19,21)(H3,20,22,23)
InChIKeyVDMDMPLZWUCVME-UHFFFAOYSA-N
XLogP2.48
TPSA114.81 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine?
The IUPAC name of 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine (CID 91151127) is 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine?
The canonical SMILES for 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine is CCCCCCCCCCCCN/C(N)=N/CCCN=C(N)N.
What is the InChIKey of 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine?
The InChIKey is VDMDMPLZWUCVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N6/c1-2-3-4-5-6-7-8-9-10-11-13-22-17(20)23-15-12-14-21-16(18)19/h2-15H2,1H3,(H4,18,19,21)(H3,20,22,23).
What are the key properties of 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine?
2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine has a molecular weight of 326.53 g/mol, XLogP of 2.48, 15 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diaminomethylideneamino)propyl]-1-dodecylguanidine is sourced from PubChem (CID 91151127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).