1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine

C18H38N10 — CID 176533086

IUPAC1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)CCC(/C=C\CCCN(C)C(N)=N/C(N)=N/[H])CC(C)C
InChIInChI=1S/C18H38N10/c1-13(2)12-14(9-11-28(4)18(24)26-16(21)22)8-6-5-7-10-27(3)17(23)25-15(19)20/h6,8,13-14H,5,7,9-12H2,1-4H3,(H5,19,20,23,25)(H5,21,22,24,26)/b8-6-
InChIKeySPLMDDKXOSBVFV-VURMDHGXSA-N
MW394.57 g/mol
LogP0.66
Rot. Bonds10

About 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine

1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 176533086) has the molecular formula C18H38N10 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

Compound Name1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
PubChem CID176533086
Molecular FormulaC18H38N10
Molecular Weight394.57 g/mol
Exact Mass394.33
IUPAC Name1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)CCC(/C=C\CCCN(C)C(N)=N/C(N)=N/[H])CC(C)C
InChIInChI=1S/C18H38N10/c1-13(2)12-14(9-11-28(4)18(24)26-16(21)22)8-6-5-7-10-27(3)17(23)25-15(19)20/h6,8,13-14H,5,7,9-12H2,1-4H3,(H5,19,20,23,25)(H5,21,22,24,26)/b8-6-
InChIKeySPLMDDKXOSBVFV-VURMDHGXSA-N
XLogP0.66
TPSA182.98 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 50.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine (CID 176533086) is 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)CCC(/C=C\CCCN(C)C(N)=N/C(N)=N/[H])CC(C)C.
What is the InChIKey of 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is SPLMDDKXOSBVFV-VURMDHGXSA-N. The full InChI is InChI=1S/C18H38N10/c1-13(2)12-14(9-11-28(4)18(24)26-16(21)22)8-6-5-7-10-27(3)17(23)25-15(19)20/h6,8,13-14H,5,7,9-12H2,1-4H3,(H5,19,20,23,25)(H5,21,22,24,26)/b8-6-.
What are the key properties of 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine?
1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 394.57 g/mol, XLogP of 0.66, 10 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,3S)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-(2-methylpropyl)oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 176533086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).