1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine

C17H34N10 — CID 176533085

IUPAC1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)CCC1C=C[C@H](CCN(C)C(N)=N/C(N)=N/[H])C[C@H]1C
InChIInChI=1S/C17H34N10/c1-11-10-12(6-8-26(2)16(22)24-14(18)19)4-5-13(11)7-9-27(3)17(23)25-15(20)21/h4-5,11-13H,6-10H2,1-3H3,(H5,18,19,22,24)(H5,20,21,23,25)/t11-,12-,13?/m1/s1
InChIKeyWZVGJSOZHFGUSI-ZNRZSNADSA-N
MW378.53 g/mol
LogP-0.13
Rot. Bonds6

About 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine

1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 176533085) has the molecular formula C17H34N10 and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

Compound Name1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine
PubChem CID176533085
Molecular FormulaC17H34N10
Molecular Weight378.53 g/mol
Exact Mass378.30
IUPAC Name1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)CCC1C=C[C@H](CCN(C)C(N)=N/C(N)=N/[H])C[C@H]1C
InChIInChI=1S/C17H34N10/c1-11-10-12(6-8-26(2)16(22)24-14(18)19)4-5-13(11)7-9-27(3)17(23)25-15(20)21/h4-5,11-13H,6-10H2,1-3H3,(H5,18,19,22,24)(H5,20,21,23,25)/t11-,12-,13?/m1/s1
InChIKeyWZVGJSOZHFGUSI-ZNRZSNADSA-N
XLogP-0.13
TPSA182.98 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine (CID 176533085) is 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)CCC1C=C[C@H](CCN(C)C(N)=N/C(N)=N/[H])C[C@H]1C.
What is the InChIKey of 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is WZVGJSOZHFGUSI-ZNRZSNADSA-N. The full InChI is InChI=1S/C17H34N10/c1-11-10-12(6-8-26(2)16(22)24-14(18)19)4-5-13(11)7-9-27(3)17(23)25-15(20)21/h4-5,11-13H,6-10H2,1-3H3,(H5,18,19,22,24)(H5,20,21,23,25)/t11-,12-,13?/m1/s1.
What are the key properties of 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine?
1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 378.53 g/mol, XLogP of -0.13, 6 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S,6R)-4-[2-[(N'-carbamimidoylcarbamimidoyl)-methylamino]ethyl]-6-methylcyclohex-2-en-1-yl]ethyl]-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 176533085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).