CID 164748225

C44H52N+ — CID 164748225

IUPAC—
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(CC(C)C)cccc3[n+]12)C41CCCC1
InChIInChI=1S/C44H52N/c1-7-29(8-2)33-24-34(30(9-3)10-4)27-44(26-33)37-20-19-31-15-13-17-36-40(31)41(37)42-38(43(36)21-11-12-22-43)25-35-32(23-28(5)6)16-14-18-39(35)45(42)44/h13-20,24-26,28-30H,7-12,21-23,27H2,1-6H3/q+1
InChIKeyABYAKGICWDUSRY-UHFFFAOYSA-N
MW594.91 g/mol
LogP11.51
Rot. Bonds8

About CID 164748225

CID 164748225 (PubChem CID 164748225) has the molecular formula C44H52N+ and a molecular weight of 594.91 g/mol.

Molecular Properties

Compound NameCID 164748225
PubChem CID164748225
Molecular FormulaC44H52N+
Molecular Weight594.91 g/mol
Exact Mass594.41
IUPAC Name—
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(CC(C)C)cccc3[n+]12)C41CCCC1
InChIInChI=1S/C44H52N/c1-7-29(8-2)33-24-34(30(9-3)10-4)27-44(26-33)37-20-19-31-15-13-17-36-40(31)41(37)42-38(43(36)21-11-12-22-43)25-35-32(23-28(5)6)16-14-18-39(35)45(42)44/h13-20,24-26,28-30H,7-12,21-23,27H2,1-6H3/q+1
InChIKeyABYAKGICWDUSRY-UHFFFAOYSA-N
XLogP11.51
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.91
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164748225?
The IUPAC name of CID 164748225 (CID 164748225) is not available.
What is the SMILES notation for CID 164748225?
The canonical SMILES for CID 164748225 is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(CC(C)C)cccc3[n+]12)C41CCCC1.
What is the InChIKey of CID 164748225?
The InChIKey is ABYAKGICWDUSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N/c1-7-29(8-2)33-24-34(30(9-3)10-4)27-44(26-33)37-20-19-31-15-13-17-36-40(31)41(37)42-38(43(36)21-11-12-22-43)25-35-32(23-28(5)6)16-14-18-39(35)45(42)44/h13-20,24-26,28-30H,7-12,21-23,27H2,1-6H3/q+1.
What are the key properties of CID 164748225?
CID 164748225 has a molecular weight of 594.91 g/mol, XLogP of 11.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748225 is sourced from PubChem (CID 164748225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).