2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium

C46H88N4+2 — CID 59117580

IUPAC2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium
SMILES[C-]#[N+]CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CC[N+]#[C-]
InChIInChI=1S/C46H88N4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-49(5,43-39-47-3)45-46-50(6,44-40-48-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-46H2,1-2,5-6H3/q+2/b23-21-,24-22-
InChIKeyLNCZIDAKENTBHF-SXAUZNKPSA-N
MW697.24 g/mol
LogP13.79
Rot. Bonds39

About 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium

2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium (PubChem CID 59117580) has the molecular formula C46H88N4+2 and a molecular weight of 697.24 g/mol. Its IUPAC name is 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium.

Molecular Properties

Compound Name2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium
PubChem CID59117580
Molecular FormulaC46H88N4+2
Molecular Weight697.24 g/mol
Exact Mass696.70
IUPAC Name2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium
SMILES[C-]#[N+]CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CC[N+]#[C-]
InChIInChI=1S/C46H88N4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-49(5,43-39-47-3)45-46-50(6,44-40-48-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-46H2,1-2,5-6H3/q+2/b23-21-,24-22-
InChIKeyLNCZIDAKENTBHF-SXAUZNKPSA-N
XLogP13.79
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.24
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium?
The IUPAC name of 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium (CID 59117580) is 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium is [C-]#[N+]CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CC[N+](C)(CCCCCCCC/C=C\CCCCCCCC)CC[N+]#[C-].
What is the InChIKey of 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium?
The InChIKey is LNCZIDAKENTBHF-SXAUZNKPSA-N. The full InChI is InChI=1S/C46H88N4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-49(5,43-39-47-3)45-46-50(6,44-40-48-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-46H2,1-2,5-6H3/q+2/b23-21-,24-22-.
What are the key properties of 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium?
2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium has a molecular weight of 697.24 g/mol, XLogP of 13.79, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanoethyl-[2-[2-isocyanoethyl-methyl-[(Z)-octadec-9-enyl]azaniumyl]ethyl]-methyl-[(Z)-octadec-9-enyl]azanium is sourced from PubChem (CID 59117580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).