3-(diaminomethylidene)-1-methyl-1-octadecylguanidine

C21H45N5 — CID 3641541

IUPAC3-(diaminomethylidene)-1-methyl-1-octadecylguanidine
SMILES[H]/N=C(/N=C(N)N)N(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H45N5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(2)21(24)25-20(22)23/h3-19H2,1-2H3,(H5,22,23,24,25)
InChIKeyXGHYEEBQHDRLPJ-UHFFFAOYSA-N
MW367.63 g/mol
LogP5.39
Rot. Bonds17

About 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine

3-(diaminomethylidene)-1-methyl-1-octadecylguanidine (PubChem CID 3641541) has the molecular formula C21H45N5 and a molecular weight of 367.63 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-methyl-1-octadecylguanidine
PubChem CID3641541
Molecular FormulaC21H45N5
Molecular Weight367.63 g/mol
Exact Mass367.37
IUPAC Name3-(diaminomethylidene)-1-methyl-1-octadecylguanidine
SMILES[H]/N=C(/N=C(N)N)N(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H45N5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(2)21(24)25-20(22)23/h3-19H2,1-2H3,(H5,22,23,24,25)
InChIKeyXGHYEEBQHDRLPJ-UHFFFAOYSA-N
XLogP5.39
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.63
LogP ≤ 55.39
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-tridecylguanidine;hydrochloride
CID 86657167
3-(diaminomethylidene)-1-[2-(dimethylamino)ethyl]-1-methylguanidine
CID 79006437
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate
CID 175203144
potassium;[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] octadecanoate;hydride
CID 175102447
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
1-dodecyl-1-pentylguanidine
CID 88762865
1,1-didodecylguanidine
CID 23103902
2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115
1-heptyl-1-methylthiourea
CID 10241584
4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride
CID 70523461
1-amino-1-heptadecylguanidine
CID 141113274

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine (CID 3641541) is 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine is [H]/N=C(/N=C(N)N)N(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine?
The InChIKey is XGHYEEBQHDRLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(2)21(24)25-20(22)23/h3-19H2,1-2H3,(H5,22,23,24,25).
What are the key properties of 3-(diaminomethylidene)-1-methyl-1-octadecylguanidine?
3-(diaminomethylidene)-1-methyl-1-octadecylguanidine has a molecular weight of 367.63 g/mol, XLogP of 5.39, 17 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-octadecylguanidine is sourced from PubChem (CID 3641541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).