CID 59681144

C28H36Cl2N3O2S+ — CID 59681144

IUPAC—
SMILESC[SH+](=O)c1cccc([C@@]23CC[C@@H](N(CCCN4CCCC4)C(=O)Nc4ccc(Cl)c(Cl)c4)CC2C3)c1
InChIInChI=1S/C28H35Cl2N3O2S/c1-36(35)24-7-4-6-20(17-24)28-11-10-23(16-21(28)19-28)33(15-5-14-32-12-2-3-13-32)27(34)31-22-8-9-25(29)26(30)18-22/h4,6-9,17-18,21,23H,2-3,5,10-16,19H2,1H3,(H,31,34)/p+1/t21?,23-,28+,36?/m1/s1
InChIKeyKUIJRSRBCYGAHH-LVFNPVSZSA-O
MW549.59 g/mol
LogP6.51
Rot. Bonds8

About CID 59681144

CID 59681144 (PubChem CID 59681144) has the molecular formula C28H36Cl2N3O2S+ and a molecular weight of 549.59 g/mol.

Molecular Properties

Compound NameCID 59681144
PubChem CID59681144
Molecular FormulaC28H36Cl2N3O2S+
Molecular Weight549.59 g/mol
Exact Mass548.19
IUPAC Name—
SMILESC[SH+](=O)c1cccc([C@@]23CC[C@@H](N(CCCN4CCCC4)C(=O)Nc4ccc(Cl)c(Cl)c4)CC2C3)c1
InChIInChI=1S/C28H35Cl2N3O2S/c1-36(35)24-7-4-6-20(17-24)28-11-10-23(16-21(28)19-28)33(15-5-14-32-12-2-3-13-32)27(34)31-22-8-9-25(29)26(30)18-22/h4,6-9,17-18,21,23H,2-3,5,10-16,19H2,1H3,(H,31,34)/p+1/t21?,23-,28+,36?/m1/s1
InChIKeyKUIJRSRBCYGAHH-LVFNPVSZSA-O
XLogP6.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59681144?
The IUPAC name of CID 59681144 (CID 59681144) is not available.
What is the SMILES notation for CID 59681144?
The canonical SMILES for CID 59681144 is C[SH+](=O)c1cccc([C@@]23CC[C@@H](N(CCCN4CCCC4)C(=O)Nc4ccc(Cl)c(Cl)c4)CC2C3)c1.
What is the InChIKey of CID 59681144?
The InChIKey is KUIJRSRBCYGAHH-LVFNPVSZSA-O. The full InChI is InChI=1S/C28H35Cl2N3O2S/c1-36(35)24-7-4-6-20(17-24)28-11-10-23(16-21(28)19-28)33(15-5-14-32-12-2-3-13-32)27(34)31-22-8-9-25(29)26(30)18-22/h4,6-9,17-18,21,23H,2-3,5,10-16,19H2,1H3,(H,31,34)/p+1/t21?,23-,28+,36?/m1/s1.
What are the key properties of CID 59681144?
CID 59681144 has a molecular weight of 549.59 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59681144 is sourced from PubChem (CID 59681144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).