1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine

C15H31IN10 — CID 176525241

IUPAC1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)CCC/C=C\C(CI)CCN(C)C(N)=N/C(N)=N/[H]
InChIInChI=1S/C15H31IN10/c1-25(14(21)23-12(17)18)8-5-3-4-6-11(10-16)7-9-26(2)15(22)24-13(19)20/h4,6,11H,3,5,7-10H2,1-2H3,(H5,17,18,21,23)(H5,19,20,22,24)/b6-4-
InChIKeyVXNJSYZPQXHYOL-XQRVVYSFSA-N
MW478.39 g/mol
LogP0.04
Rot. Bonds9

About 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine

1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 176525241) has the molecular formula C15H31IN10 and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

Compound Name1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
PubChem CID176525241
Molecular FormulaC15H31IN10
Molecular Weight478.39 g/mol
Exact Mass478.18
IUPAC Name1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)CCC/C=C\C(CI)CCN(C)C(N)=N/C(N)=N/[H]
InChIInChI=1S/C15H31IN10/c1-25(14(21)23-12(17)18)8-5-3-4-6-11(10-16)7-9-26(2)15(22)24-13(19)20/h4,6,11H,3,5,7-10H2,1-2H3,(H5,17,18,21,23)(H5,19,20,22,24)/b6-4-
InChIKeyVXNJSYZPQXHYOL-XQRVVYSFSA-N
XLogP0.04
TPSA182.98 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine (CID 176525241) is 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)CCC/C=C\C(CI)CCN(C)C(N)=N/C(N)=N/[H].
What is the InChIKey of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is VXNJSYZPQXHYOL-XQRVVYSFSA-N. The full InChI is InChI=1S/C15H31IN10/c1-25(14(21)23-12(17)18)8-5-3-4-6-11(10-16)7-9-26(2)15(22)24-13(19)20/h4,6,11H,3,5,7-10H2,1-2H3,(H5,17,18,21,23)(H5,19,20,22,24)/b6-4-.
What are the key properties of 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 478.39 g/mol, XLogP of 0.04, 9 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-6-(iodomethyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 176525241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).