1-tetracosylpyrimido[1,2-a]azepin-1-ium

C33H57N2+ — CID 66808250

IUPAC1-tetracosylpyrimido[1,2-a]azepin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=CN2C=CC=CC=C21
InChIInChI=1S/C33H57N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-34-31-27-32-35-30-26-23-24-28-33(34)35/h23-24,26-28,30-32H,2-22,25,29H2,1H3/q+1
InChIKeyQJMQZYPTPZMTQT-UHFFFAOYSA-N
MW481.83 g/mol
LogP10.43
Rot. Bonds23

About 1-tetracosylpyrimido[1,2-a]azepin-1-ium

1-tetracosylpyrimido[1,2-a]azepin-1-ium (PubChem CID 66808250) has the molecular formula C33H57N2+ and a molecular weight of 481.83 g/mol. Its IUPAC name is 1-tetracosylpyrimido[1,2-a]azepin-1-ium.

Molecular Properties

Compound Name1-tetracosylpyrimido[1,2-a]azepin-1-ium
PubChem CID66808250
Molecular FormulaC33H57N2+
Molecular Weight481.83 g/mol
Exact Mass481.45
IUPAC Name1-tetracosylpyrimido[1,2-a]azepin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=CN2C=CC=CC=C21
InChIInChI=1S/C33H57N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-34-31-27-32-35-30-26-23-24-28-33(34)35/h23-24,26-28,30-32H,2-22,25,29H2,1H3/q+1
InChIKeyQJMQZYPTPZMTQT-UHFFFAOYSA-N
XLogP10.43
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.83
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tetracosylpyrimido[1,2-a]azepin-1-ium?
The IUPAC name of 1-tetracosylpyrimido[1,2-a]azepin-1-ium (CID 66808250) is 1-tetracosylpyrimido[1,2-a]azepin-1-ium.
What is the SMILES notation for 1-tetracosylpyrimido[1,2-a]azepin-1-ium?
The canonical SMILES for 1-tetracosylpyrimido[1,2-a]azepin-1-ium is CCCCCCCCCCCCCCCCCCCCCCCC[N+]1=CC=CN2C=CC=CC=C21.
What is the InChIKey of 1-tetracosylpyrimido[1,2-a]azepin-1-ium?
The InChIKey is QJMQZYPTPZMTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-34-31-27-32-35-30-26-23-24-28-33(34)35/h23-24,26-28,30-32H,2-22,25,29H2,1H3/q+1.
What are the key properties of 1-tetracosylpyrimido[1,2-a]azepin-1-ium?
1-tetracosylpyrimido[1,2-a]azepin-1-ium has a molecular weight of 481.83 g/mol, XLogP of 10.43, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetracosylpyrimido[1,2-a]azepin-1-ium is sourced from PubChem (CID 66808250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).