CID 21051679

C43H45AlN4O3+ — CID 21051679

IUPAC—
SMILESC=CC1CC(C=C)C(CCCCCCNCc2ccc(O[n+]3cccc4cccc(O[Al]Oc5cccc6cccnc56)c43)c3ncccc23)C1
InChIInChI=1S/C34H39N3O2.C9H7NO.Al/c1-3-25-22-26(4-2)28(23-25)12-7-5-6-8-19-35-24-29-17-18-32(33-30(29)15-10-20-36-33)39-37-21-11-14-27-13-9-16-31(38)34(27)37;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-4,9-11,13-18,20-21,25-26,28,35H,1-2,5-8,12,19,22-24H2;1-6,11H;/q;;+2/p-1
InChIKeyCYQVUOYOIHOYKA-UHFFFAOYSA-M
MW692.84 g/mol
LogP9.11
Rot. Bonds17

About CID 21051679

CID 21051679 (PubChem CID 21051679) has the molecular formula C43H45AlN4O3+ and a molecular weight of 692.84 g/mol.

Molecular Properties

Compound NameCID 21051679
PubChem CID21051679
Molecular FormulaC43H45AlN4O3+
Molecular Weight692.84 g/mol
Exact Mass692.33
IUPAC Name—
SMILESC=CC1CC(C=C)C(CCCCCCNCc2ccc(O[n+]3cccc4cccc(O[Al]Oc5cccc6cccnc56)c43)c3ncccc23)C1
InChIInChI=1S/C34H39N3O2.C9H7NO.Al/c1-3-25-22-26(4-2)28(23-25)12-7-5-6-8-19-35-24-29-17-18-32(33-30(29)15-10-20-36-33)39-37-21-11-14-27-13-9-16-31(38)34(27)37;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-4,9-11,13-18,20-21,25-26,28,35H,1-2,5-8,12,19,22-24H2;1-6,11H;/q;;+2/p-1
InChIKeyCYQVUOYOIHOYKA-UHFFFAOYSA-M
XLogP9.11
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 59.11
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 21051679?
The IUPAC name of CID 21051679 (CID 21051679) is not available.
What is the SMILES notation for CID 21051679?
The canonical SMILES for CID 21051679 is C=CC1CC(C=C)C(CCCCCCNCc2ccc(O[n+]3cccc4cccc(O[Al]Oc5cccc6cccnc56)c43)c3ncccc23)C1.
What is the InChIKey of CID 21051679?
The InChIKey is CYQVUOYOIHOYKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H39N3O2.C9H7NO.Al/c1-3-25-22-26(4-2)28(23-25)12-7-5-6-8-19-35-24-29-17-18-32(33-30(29)15-10-20-36-33)39-37-21-11-14-27-13-9-16-31(38)34(27)37;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-4,9-11,13-18,20-21,25-26,28,35H,1-2,5-8,12,19,22-24H2;1-6,11H;/q;;+2/p-1.
What are the key properties of CID 21051679?
CID 21051679 has a molecular weight of 692.84 g/mol, XLogP of 9.11, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21051679 is sourced from PubChem (CID 21051679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).