3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride

C16H36ClN5 — CID 86657167

IUPAC3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)N(C)CCCCCCCCCCCCC
InChIInChI=1S/C16H35N5.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(2)16(19)20-15(17)18;/h3-14H2,1-2H3,(H5,17,18,19,20);1H
InChIKeyRGSMKLWDIAFRBI-UHFFFAOYSA-N
MW333.95 g/mol
LogP3.86
Rot. Bonds12

About 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride

3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride (PubChem CID 86657167) has the molecular formula C16H36ClN5 and a molecular weight of 333.95 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride
PubChem CID86657167
Molecular FormulaC16H36ClN5
Molecular Weight333.95 g/mol
Exact Mass333.27
IUPAC Name3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)N(C)CCCCCCCCCCCCC
InChIInChI=1S/C16H35N5.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(2)16(19)20-15(17)18;/h3-14H2,1-2H3,(H5,17,18,19,20);1H
InChIKeyRGSMKLWDIAFRBI-UHFFFAOYSA-N
XLogP3.86
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.95
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

3-(diaminomethylidene)-1-methyl-1-octadecylguanidine
CID 3641541
3-(diaminomethylidene)-1-[2-(dimethylamino)ethyl]-1-methylguanidine
CID 79006437
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
potassium;[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] octadecanoate;hydride
CID 175102447
[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate
CID 175203144
2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115
4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride
CID 70523461
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
CID 176530565
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
1-dodecyl-1-pentylguanidine
CID 88762865
1,1-didodecylguanidine
CID 23103902
1-heptyl-1-methylthiourea
CID 10241584

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride?
The IUPAC name of 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride (CID 86657167) is 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride.
What is the SMILES notation for 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride?
The canonical SMILES for 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride is Cl.[H]/N=C(/N=C(N)N)N(C)CCCCCCCCCCCCC.
What is the InChIKey of 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride?
The InChIKey is RGSMKLWDIAFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(2)16(19)20-15(17)18;/h3-14H2,1-2H3,(H5,17,18,19,20);1H.
What are the key properties of 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride?
3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride has a molecular weight of 333.95 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride is sourced from PubChem (CID 86657167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).