N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide

C42H60N18O2 — CID 10306343

IUPACN,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide
SMILESC/C(=N/NC1=NCCN1)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N\NC3=NCCN3)cc(/C(C)=N/NC3=NCCN3)c2)cc(/C(C)=N/NC2=NCCN2)c1
InChIInChI=1S/C42H60N18O2/c1-27(53-57-39-43-13-14-44-39)31-21-32(28(2)54-58-40-45-15-16-46-40)24-35(23-31)51-37(61)11-9-7-5-6-8-10-12-38(62)52-36-25-33(29(3)55-59-41-47-17-18-48-41)22-34(26-36)30(4)56-60-42-49-19-20-50-42/h21-26H,5-20H2,1-4H3,(H,51,61)(H,52,62)(H2,43,44,57)(H2,45,46,58)(H2,47,48,59)(H2,49,50,60)/b53-27-,54-28+,55-29-,56-30+
InChIKeyLFZWOHKILXLYEB-ZAHILSJHSA-N
MW849.07 g/mol
LogP2.48
Rot. Bonds19

About N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide

N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide (PubChem CID 10306343) has the molecular formula C42H60N18O2 and a molecular weight of 849.07 g/mol. Its IUPAC name is N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide.

Molecular Properties

Compound NameN,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide
PubChem CID10306343
Molecular FormulaC42H60N18O2
Molecular Weight849.07 g/mol
Exact Mass848.51
IUPAC NameN,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide
SMILESC/C(=N/NC1=NCCN1)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N\NC3=NCCN3)cc(/C(C)=N/NC3=NCCN3)c2)cc(/C(C)=N/NC2=NCCN2)c1
InChIInChI=1S/C42H60N18O2/c1-27(53-57-39-43-13-14-44-39)31-21-32(28(2)54-58-40-45-15-16-46-40)24-35(23-31)51-37(61)11-9-7-5-6-8-10-12-38(62)52-36-25-33(29(3)55-59-41-47-17-18-48-41)22-34(26-36)30(4)56-60-42-49-19-20-50-42/h21-26H,5-20H2,1-4H3,(H,51,61)(H,52,62)(H2,43,44,57)(H2,45,46,58)(H2,47,48,59)(H2,49,50,60)/b53-27-,54-28+,55-29-,56-30+
InChIKeyLFZWOHKILXLYEB-ZAHILSJHSA-N
XLogP2.48
TPSA253.32 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.07
LogP ≤ 52.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide?
The IUPAC name of N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide (CID 10306343) is N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide.
What is the SMILES notation for N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide?
The canonical SMILES for N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide is C/C(=N/NC1=NCCN1)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N\NC3=NCCN3)cc(/C(C)=N/NC3=NCCN3)c2)cc(/C(C)=N/NC2=NCCN2)c1.
What is the InChIKey of N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide?
The InChIKey is LFZWOHKILXLYEB-ZAHILSJHSA-N. The full InChI is InChI=1S/C42H60N18O2/c1-27(53-57-39-43-13-14-44-39)31-21-32(28(2)54-58-40-45-15-16-46-40)24-35(23-31)51-37(61)11-9-7-5-6-8-10-12-38(62)52-36-25-33(29(3)55-59-41-47-17-18-48-41)22-34(26-36)30(4)56-60-42-49-19-20-50-42/h21-26H,5-20H2,1-4H3,(H,51,61)(H,52,62)(H2,43,44,57)(H2,45,46,58)(H2,47,48,59)(H2,49,50,60)/b53-27-,54-28+,55-29-,56-30+.
What are the key properties of N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide?
N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide has a molecular weight of 849.07 g/mol, XLogP of 2.48, 19 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-5-[(E)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]decanediamide is sourced from PubChem (CID 10306343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).