4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride

C23H50Cl2N10 — CID 70523461

IUPAC4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N=C(N)N(C)CCCCCCCCCCCC)N1CCN(C(N)=N/C(=N/[H])N(C)C)CC1
InChIInChI=1S/C23H48N10.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-31(4)21(25)29-23(27)33-18-16-32(17-19-33)22(26)28-20(24)30(2)3;;/h5-19H2,1-4H3,(H3,24,26,28)(H3,25,27,29);2*1H
InChIKeyYJFBWINSGXOFFF-UHFFFAOYSA-N
MW537.63 g/mol
LogP3.36
Rot. Bonds11

About 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride

4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride (PubChem CID 70523461) has the molecular formula C23H50Cl2N10 and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride
PubChem CID70523461
Molecular FormulaC23H50Cl2N10
Molecular Weight537.63 g/mol
Exact Mass536.36
IUPAC Name4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N=C(N)N(C)CCCCCCCCCCCC)N1CCN(C(N)=N/C(=N/[H])N(C)C)CC1
InChIInChI=1S/C23H48N10.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-31(4)21(25)29-23(27)33-18-16-32(17-19-33)22(26)28-20(24)30(2)3;;/h5-19H2,1-4H3,(H3,24,26,28)(H3,25,27,29);2*1H
InChIKeyYJFBWINSGXOFFF-UHFFFAOYSA-N
XLogP3.36
TPSA137.42 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 53.36
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

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CID 176529990
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CID 86657167
3-(diaminomethylidene)-1-methyl-1-octadecylguanidine
CID 3641541
2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115
butyl N'-(pyrrolidine-1-carboximidoyl)carbamimidate
CID 176546412
2-cyano-1-dodecyl-1-methylguanidine
CID 86121345
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
CID 176530565
2-(N,N-dimethylcarbamimidoyl)-1-[2-(4-fluorophenyl)ethyl]-1-methylguanidine;hydrochloride
CID 159346485
2-(N'-cyclohexylcarbamimidoyl)-1-hexyl-1-methylguanidine
CID 174660091
2-tert-butyl-1-methyl-1-pentylguanidine
CID 62359388
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
1-dodecyl-1-pentylguanidine
CID 88762865

Frequently Asked Questions

What is the IUPAC name of 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride?
The IUPAC name of 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride (CID 70523461) is 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride.
What is the SMILES notation for 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride?
The canonical SMILES for 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N=C(N)N(C)CCCCCCCCCCCC)N1CCN(C(N)=N/C(=N/[H])N(C)C)CC1.
What is the InChIKey of 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride?
The InChIKey is YJFBWINSGXOFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N10.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-31(4)21(25)29-23(27)33-18-16-32(17-19-33)22(26)28-20(24)30(2)3;;/h5-19H2,1-4H3,(H3,24,26,28)(H3,25,27,29);2*1H.
What are the key properties of 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride?
4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride has a molecular weight of 537.63 g/mol, XLogP of 3.36, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[amino-[dodecyl(methyl)amino]methylidene]-1-N'-(N,N-dimethylcarbamimidoyl)piperazine-1,4-dicarboximidamide;dihydrochloride is sourced from PubChem (CID 70523461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).