1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine

C27H41N7O2S — CID 89336623

IUPAC1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine
SMILESC=C(N/C(=N\C(C)C)N/C(N)=N/CC1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1)N(C)C
InChIInChI=1S/C27H41N7O2S/c1-19(2)31-27(32-20(3)34(4)5)33-26(28)29-17-21-13-15-22(16-14-21)18-30-37(35,36)25-12-8-10-23-9-6-7-11-24(23)25/h6-12,19,21-22,30H,3,13-18H2,1-2,4-5H3,(H4,28,29,31,32,33)
InChIKeyAEJNRQPSAXKDBS-UHFFFAOYSA-N
MW527.74 g/mol
LogP3.22
Rot. Bonds9

About 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine

1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine (PubChem CID 89336623) has the molecular formula C27H41N7O2S and a molecular weight of 527.74 g/mol. Its IUPAC name is 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine
PubChem CID89336623
Molecular FormulaC27H41N7O2S
Molecular Weight527.74 g/mol
Exact Mass527.30
IUPAC Name1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine
SMILESC=C(N/C(=N\C(C)C)N/C(N)=N/CC1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1)N(C)C
InChIInChI=1S/C27H41N7O2S/c1-19(2)31-27(32-20(3)34(4)5)33-26(28)29-17-21-13-15-22(16-14-21)18-30-37(35,36)25-12-8-10-23-9-6-7-11-24(23)25/h6-12,19,21-22,30H,3,13-18H2,1-2,4-5H3,(H4,28,29,31,32,33)
InChIKeyAEJNRQPSAXKDBS-UHFFFAOYSA-N
XLogP3.22
TPSA124.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.74
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine (CID 89336623) is 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine is C=C(N/C(=N\C(C)C)N/C(N)=N/CC1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1)N(C)C.
What is the InChIKey of 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine?
The InChIKey is AEJNRQPSAXKDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O2S/c1-19(2)31-27(32-20(3)34(4)5)33-26(28)29-17-21-13-15-22(16-14-21)18-30-37(35,36)25-12-8-10-23-9-6-7-11-24(23)25/h6-12,19,21-22,30H,3,13-18H2,1-2,4-5H3,(H4,28,29,31,32,33).
What are the key properties of 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine?
1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine has a molecular weight of 527.74 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)ethenyl]-3-[N'-[[4-[(naphthalen-1-ylsulfonylamino)methyl]cyclohexyl]methyl]carbamimidoyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 89336623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).