(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid

C21H31N3O8S2 — CID 13146265

IUPAC(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)C3CCC(CN)CC3)ccc2c1
InChIInChI=1S/C19H23N3O2.2CH4O3S/c20-11-12-1-3-13(4-2-12)19(23)24-17-8-7-14-9-16(18(21)22)6-5-15(14)10-17;2*1-5(2,3)4/h5-10,12-13H,1-4,11,20H2,(H3,21,22);2*1H3,(H,2,3,4)
InChIKeyHWHHWZLINVENAB-UHFFFAOYSA-N
MW517.63 g/mol
LogP1.80
Rot. Bonds4

About (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid

(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid (PubChem CID 13146265) has the molecular formula C21H31N3O8S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid
PubChem CID13146265
Molecular FormulaC21H31N3O8S2
Molecular Weight517.63 g/mol
Exact Mass517.16
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)C3CCC(CN)CC3)ccc2c1
InChIInChI=1S/C19H23N3O2.2CH4O3S/c20-11-12-1-3-13(4-2-12)19(23)24-17-8-7-14-9-16(18(21)22)6-5-15(14)10-17;2*1-5(2,3)4/h5-10,12-13H,1-4,11,20H2,(H3,21,22);2*1H3,(H,2,3,4)
InChIKeyHWHHWZLINVENAB-UHFFFAOYSA-N
XLogP1.80
TPSA210.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(aminomethyl)cyclohexanecarbonyl]oxy-5-carbamimidoylbenzoate;dihydrobromide
CID 18597681
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
6-methoxynaphthalene-2-carboximidamide
CID 3274917
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240
potassium 5-[4-(aminomethyl)cyclohexanecarbonyl]oxy-2-methoxybenzoate
CID 139744578
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid (CID 13146265) is (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)C3CCC(CN)CC3)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid?
The InChIKey is HWHHWZLINVENAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.2CH4O3S/c20-11-12-1-3-13(4-2-12)19(23)24-17-8-7-14-9-16(18(21)22)6-5-15(14)10-17;2*1-5(2,3)4/h5-10,12-13H,1-4,11,20H2,(H3,21,22);2*1H3,(H,2,3,4).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid?
(6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid has a molecular weight of 517.63 g/mol, XLogP of 1.80, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 4-(aminomethyl)cyclohexane-1-carboxylate;methanesulfonic acid is sourced from PubChem (CID 13146265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).