1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine

C46H88N8 — CID 160780504

IUPAC1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine
SMILESCCCCCCCCCCCCN(C)C.CCCCCCCCNCCCCCCCC.Cc1ccccc1/N=C(\N)Nc1ccccc1C.[H]N=C(N)N
InChIInChI=1S/C16H35N.C15H17N3.C14H31N.CH5N3/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;2-1(3)4/h17H,3-16H2,1-2H3;3-10H,1-2H3,(H3,16,17,18);4-14H2,1-3H3;(H5,2,3,4)
InChIKeySAMYCFMFUVGFKI-UHFFFAOYSA-N
MW753.27 g/mol
LogP11.97
Rot. Bonds27

About 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine

1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine (PubChem CID 160780504) has the molecular formula C46H88N8 and a molecular weight of 753.27 g/mol. Its IUPAC name is 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine.

Molecular Properties

Compound Name1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine
PubChem CID160780504
Molecular FormulaC46H88N8
Molecular Weight753.27 g/mol
Exact Mass752.71
IUPAC Name1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine
SMILESCCCCCCCCCCCCN(C)C.CCCCCCCCNCCCCCCCC.Cc1ccccc1/N=C(\N)Nc1ccccc1C.[H]N=C(N)N
InChIInChI=1S/C16H35N.C15H17N3.C14H31N.CH5N3/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;2-1(3)4/h17H,3-16H2,1-2H3;3-10H,1-2H3,(H3,16,17,18);4-14H2,1-3H3;(H5,2,3,4)
InChIKeySAMYCFMFUVGFKI-UHFFFAOYSA-N
XLogP11.97
TPSA141.57 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.27
LogP ≤ 511.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine?
The IUPAC name of 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine (CID 160780504) is 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine.
What is the SMILES notation for 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine?
The canonical SMILES for 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine is CCCCCCCCCCCCN(C)C.CCCCCCCCNCCCCCCCC.Cc1ccccc1/N=C(\N)Nc1ccccc1C.[H]N=C(N)N.
What is the InChIKey of 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine?
The InChIKey is SAMYCFMFUVGFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C15H17N3.C14H31N.CH5N3/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;2-1(3)4/h17H,3-16H2,1-2H3;3-10H,1-2H3,(H3,16,17,18);4-14H2,1-3H3;(H5,2,3,4).
What are the key properties of 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine?
1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine has a molecular weight of 753.27 g/mol, XLogP of 11.97, 27 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine is sourced from PubChem (CID 160780504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).