1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride

C21H38Cl2N6O2 — CID 86657159

IUPAC1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride
SMILESCCCCCCCCCCC/N=C(\N)N=C(N)N(C)Cc1ccc([N+](=O)[O-])cc1.Cl.Cl
InChIInChI=1S/C21H36N6O2.2ClH/c1-3-4-5-6-7-8-9-10-11-16-24-20(22)25-21(23)26(2)17-18-12-14-19(15-13-18)27(28)29;;/h12-15H,3-11,16-17H2,1-2H3,(H4,22,23,24,25);2*1H
InChIKeyBUHVZRAUSXURKD-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.03
Rot. Bonds13

About 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride

1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride (PubChem CID 86657159) has the molecular formula C21H38Cl2N6O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride
PubChem CID86657159
Molecular FormulaC21H38Cl2N6O2
Molecular Weight477.48 g/mol
Exact Mass476.24
IUPAC Name1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride
SMILESCCCCCCCCCCC/N=C(\N)N=C(N)N(C)Cc1ccc([N+](=O)[O-])cc1.Cl.Cl
InChIInChI=1S/C21H36N6O2.2ClH/c1-3-4-5-6-7-8-9-10-11-16-24-20(22)25-21(23)26(2)17-18-12-14-19(15-13-18)27(28)29;;/h12-15H,3-11,16-17H2,1-2H3,(H4,22,23,24,25);2*1H
InChIKeyBUHVZRAUSXURKD-UHFFFAOYSA-N
XLogP5.03
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-methyl-2-(N'-nonylcarbamimidoyl)guanidine;dihydrochloride
CID 86657179
1-benzyl-1-ethyl-2-(N'-octylcarbamimidoyl)guanidine
CID 86657183
1-methyl-2-[N'-[(4-methylphenyl)methyl]carbamimidoyl]-1-octylguanidine;hydrochloride
CID 86657144
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
2-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-1-methyl-1-octylguanidine;dihydrochloride
CID 86657128
N'-hexadecyl-N-(4-nitroanilino)ethanimidamide
CID 3098812
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
N-hexyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347503
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
N-hexyl-N-methyl-4-nitroaniline
CID 10799823

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride?
The IUPAC name of 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride (CID 86657159) is 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride.
What is the SMILES notation for 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride?
The canonical SMILES for 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride is CCCCCCCCCCC/N=C(\N)N=C(N)N(C)Cc1ccc([N+](=O)[O-])cc1.Cl.Cl.
What is the InChIKey of 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride?
The InChIKey is BUHVZRAUSXURKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2.2ClH/c1-3-4-5-6-7-8-9-10-11-16-24-20(22)25-21(23)26(2)17-18-12-14-19(15-13-18)27(28)29;;/h12-15H,3-11,16-17H2,1-2H3,(H4,22,23,24,25);2*1H.
What are the key properties of 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride?
1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride has a molecular weight of 477.48 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-nitrophenyl)methyl]-2-(N'-undecylcarbamimidoyl)guanidine;dihydrochloride is sourced from PubChem (CID 86657159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).