CID 21051667

C41H41AlN4O3+ — CID 21051667

IUPAC—
SMILESC1=CC2CC1CC2CCCCCCNCc1ccc(O[n+]2cccc3cccc(O[Al]Oc4cccc5cccnc45)c32)c2ncccc12
InChIInChI=1S/C32H35N3O2.C9H7NO.Al/c36-29-12-5-9-24-10-7-19-35(32(24)29)37-30-16-15-27(28-11-6-18-34-31(28)30)22-33-17-4-2-1-3-8-25-20-23-13-14-26(25)21-23;11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-7,9-16,18-19,23,25-26,33H,1-4,8,17,20-22H2;1-6,11H;/q;;+2/p-1
InChIKeyBPJMNEUYYPGUJO-UHFFFAOYSA-M
MW664.79 g/mol
LogP8.31
Rot. Bonds15

About CID 21051667

CID 21051667 (PubChem CID 21051667) has the molecular formula C41H41AlN4O3+ and a molecular weight of 664.79 g/mol.

Molecular Properties

Compound NameCID 21051667
PubChem CID21051667
Molecular FormulaC41H41AlN4O3+
Molecular Weight664.79 g/mol
Exact Mass664.30
IUPAC Name—
SMILESC1=CC2CC1CC2CCCCCCNCc1ccc(O[n+]2cccc3cccc(O[Al]Oc4cccc5cccnc45)c32)c2ncccc12
InChIInChI=1S/C32H35N3O2.C9H7NO.Al/c36-29-12-5-9-24-10-7-19-35(32(24)29)37-30-16-15-27(28-11-6-18-34-31(28)30)22-33-17-4-2-1-3-8-25-20-23-13-14-26(25)21-23;11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-7,9-16,18-19,23,25-26,33H,1-4,8,17,20-22H2;1-6,11H;/q;;+2/p-1
InChIKeyBPJMNEUYYPGUJO-UHFFFAOYSA-M
XLogP8.31
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21051667?
The IUPAC name of CID 21051667 (CID 21051667) is not available.
What is the SMILES notation for CID 21051667?
The canonical SMILES for CID 21051667 is C1=CC2CC1CC2CCCCCCNCc1ccc(O[n+]2cccc3cccc(O[Al]Oc4cccc5cccnc45)c32)c2ncccc12.
What is the InChIKey of CID 21051667?
The InChIKey is BPJMNEUYYPGUJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35N3O2.C9H7NO.Al/c36-29-12-5-9-24-10-7-19-35(32(24)29)37-30-16-15-27(28-11-6-18-34-31(28)30)22-33-17-4-2-1-3-8-25-20-23-13-14-26(25)21-23;11-8-5-1-3-7-4-2-6-10-9(7)8;/h5-7,9-16,18-19,23,25-26,33H,1-4,8,17,20-22H2;1-6,11H;/q;;+2/p-1.
What are the key properties of CID 21051667?
CID 21051667 has a molecular weight of 664.79 g/mol, XLogP of 8.31, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21051667 is sourced from PubChem (CID 21051667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).