CID 122446969

C30H34N5O4S- — CID 122446969

IUPAC—
SMILESNS(=O)[O-].Nc1c(N2CCN(C3CCCCC3)CC2)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H32N4O2.H3NO2S/c31-28-25(34-17-15-33(16-18-34)21-11-5-2-6-12-21)19-24(32-20-9-3-1-4-10-20)26-27(28)30(36)23-14-8-7-13-22(23)29(26)35;1-4(2)3/h1,3-4,7-10,13-14,19,21,32H,2,5-6,11-12,15-18,31H2;1H2,(H,2,3)/p-1
InChIKeyYVMKGMGGAIMVAE-UHFFFAOYSA-M
MW560.70 g/mol
LogP3.98
Rot. Bonds4

About CID 122446969

CID 122446969 (PubChem CID 122446969) has the molecular formula C30H34N5O4S- and a molecular weight of 560.70 g/mol.

Molecular Properties

Compound NameCID 122446969
PubChem CID122446969
Molecular FormulaC30H34N5O4S-
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Name—
SMILESNS(=O)[O-].Nc1c(N2CCN(C3CCCCC3)CC2)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H32N4O2.H3NO2S/c31-28-25(34-17-15-33(16-18-34)21-11-5-2-6-12-21)19-24(32-20-9-3-1-4-10-20)26-27(28)30(36)23-14-8-7-13-22(23)29(26)35;1-4(2)3/h1,3-4,7-10,13-14,19,21,32H,2,5-6,11-12,15-18,31H2;1H2,(H,2,3)/p-1
InChIKeyYVMKGMGGAIMVAE-UHFFFAOYSA-M
XLogP3.98
TPSA144.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 122446969?
The IUPAC name of CID 122446969 (CID 122446969) is not available.
What is the SMILES notation for CID 122446969?
The canonical SMILES for CID 122446969 is NS(=O)[O-].Nc1c(N2CCN(C3CCCCC3)CC2)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 122446969?
The InChIKey is YVMKGMGGAIMVAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32N4O2.H3NO2S/c31-28-25(34-17-15-33(16-18-34)21-11-5-2-6-12-21)19-24(32-20-9-3-1-4-10-20)26-27(28)30(36)23-14-8-7-13-22(23)29(26)35;1-4(2)3/h1,3-4,7-10,13-14,19,21,32H,2,5-6,11-12,15-18,31H2;1H2,(H,2,3)/p-1.
What are the key properties of CID 122446969?
CID 122446969 has a molecular weight of 560.70 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122446969 is sourced from PubChem (CID 122446969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).