1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine

C20H40N8S — CID 57272056

IUPAC1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine
SMILESC/N=C(\N)N(C)CCCCCCCCN(CCSCc1nc[nH]c1C)/C(N)=N/C
InChIInChI=1S/C20H40N8S/c1-17-18(26-16-25-17)15-29-14-13-28(20(22)24-3)12-10-8-6-5-7-9-11-27(4)19(21)23-2/h16H,5-15H2,1-4H3,(H2,21,23)(H2,22,24)(H,25,26)
InChIKeyNXIXUHQZPSDPHB-UHFFFAOYSA-N
MW424.66 g/mol
LogP2.41
Rot. Bonds14

About 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine

1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine (PubChem CID 57272056) has the molecular formula C20H40N8S and a molecular weight of 424.66 g/mol. Its IUPAC name is 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine
PubChem CID57272056
Molecular FormulaC20H40N8S
Molecular Weight424.66 g/mol
Exact Mass424.31
IUPAC Name1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine
SMILESC/N=C(\N)N(C)CCCCCCCCN(CCSCc1nc[nH]c1C)/C(N)=N/C
InChIInChI=1S/C20H40N8S/c1-17-18(26-16-25-17)15-29-14-13-28(20(22)24-3)12-10-8-6-5-7-9-11-27(4)19(21)23-2/h16H,5-15H2,1-4H3,(H2,21,23)(H2,22,24)(H,25,26)
InChIKeyNXIXUHQZPSDPHB-UHFFFAOYSA-N
XLogP2.41
TPSA111.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine (CID 57272056) is 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine is C/N=C(\N)N(C)CCCCCCCCN(CCSCc1nc[nH]c1C)/C(N)=N/C.
What is the InChIKey of 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine?
The InChIKey is NXIXUHQZPSDPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8S/c1-17-18(26-16-25-17)15-29-14-13-28(20(22)24-3)12-10-8-6-5-7-9-11-27(4)19(21)23-2/h16H,5-15H2,1-4H3,(H2,21,23)(H2,22,24)(H,25,26).
What are the key properties of 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine?
1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine has a molecular weight of 424.66 g/mol, XLogP of 2.41, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine is sourced from PubChem (CID 57272056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).