N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide

C24H40N10O2 — CID 56954322

IUPACN,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1
InChIInChI=1S/C24H40N10O2/c25-23(29-13-7-9-19-15-27-17-31-19)33-21(35)11-5-3-1-2-4-6-12-22(36)34-24(26)30-14-8-10-20-16-28-18-32-20/h15-18H,1-14H2,(H,27,31)(H,28,32)(H3,25,29,33,35)(H3,26,30,34,36)
InChIKeyJQLNALKYFVFHLP-UHFFFAOYSA-N
MW500.65 g/mol
LogP1.68
Rot. Bonds17

About N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide

N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide (PubChem CID 56954322) has the molecular formula C24H40N10O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide
PubChem CID56954322
Molecular FormulaC24H40N10O2
Molecular Weight500.65 g/mol
Exact Mass500.33
IUPAC NameN,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1
InChIInChI=1S/C24H40N10O2/c25-23(29-13-7-9-19-15-27-17-31-19)33-21(35)11-5-3-1-2-4-6-12-22(36)34-24(26)30-14-8-10-20-16-28-18-32-20/h15-18H,1-14H2,(H,27,31)(H,28,32)(H3,25,29,33,35)(H3,26,30,34,36)
InChIKeyJQLNALKYFVFHLP-UHFFFAOYSA-N
XLogP1.68
TPSA192.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide?
The IUPAC name of N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide (CID 56954322) is N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1.
What is the InChIKey of N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide?
The InChIKey is JQLNALKYFVFHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N10O2/c25-23(29-13-7-9-19-15-27-17-31-19)33-21(35)11-5-3-1-2-4-6-12-22(36)34-24(26)30-14-8-10-20-16-28-18-32-20/h15-18H,1-14H2,(H,27,31)(H,28,32)(H3,25,29,33,35)(H3,26,30,34,36).
What are the key properties of N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide?
N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide has a molecular weight of 500.65 g/mol, XLogP of 1.68, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide is sourced from PubChem (CID 56954322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).