CID 159037812

C41H40N4O11S — CID 159037812

IUPAC—
SMILESCC1(C)c2ccccc2[N+]2(CC2C(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2.CC1(C)c2ccccc2[N+]2(CC2S(=O)(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2
InChIInChI=1S/C21H20N2O5.C20H20N2O6S/c1-20(2)15-5-3-4-6-16(15)23(12-17(23)19(24)25)21(20)10-9-13-11-14(22(26)27)7-8-18(13)28-21;1-19(2)15-5-3-4-6-16(15)22(12-18(22)29(25,26)27)20(19)10-9-13-11-14(21(23)24)7-8-17(13)28-20/h3-6,9-11,17H,7-8,12H2,1-2H3;3-6,9-11,18H,7-8,12H2,1-2H3/t17?,21-,23?;18?,20-,22?/m11/s1
InChIKeyMQGZGIADVUWHTE-FYDAEQHQSA-N
MW796.85 g/mol
LogP4.57
Rot. Bonds4

About CID 159037812

CID 159037812 (PubChem CID 159037812) has the molecular formula C41H40N4O11S and a molecular weight of 796.85 g/mol.

Molecular Properties

Compound NameCID 159037812
PubChem CID159037812
Molecular FormulaC41H40N4O11S
Molecular Weight796.85 g/mol
Exact Mass796.24
IUPAC Name—
SMILESCC1(C)c2ccccc2[N+]2(CC2C(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2.CC1(C)c2ccccc2[N+]2(CC2S(=O)(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2
InChIInChI=1S/C21H20N2O5.C20H20N2O6S/c1-20(2)15-5-3-4-6-16(15)23(12-17(23)19(24)25)21(20)10-9-13-11-14(22(26)27)7-8-18(13)28-21;1-19(2)15-5-3-4-6-16(15)22(12-18(22)29(25,26)27)20(19)10-9-13-11-14(21(23)24)7-8-17(13)28-20/h3-6,9-11,17H,7-8,12H2,1-2H3;3-6,9-11,18H,7-8,12H2,1-2H3/t17?,21-,23?;18?,20-,22?/m11/s1
InChIKeyMQGZGIADVUWHTE-FYDAEQHQSA-N
XLogP4.57
TPSA202.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.85
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159037812?
The IUPAC name of CID 159037812 (CID 159037812) is not available.
What is the SMILES notation for CID 159037812?
The canonical SMILES for CID 159037812 is CC1(C)c2ccccc2[N+]2(CC2C(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2.CC1(C)c2ccccc2[N+]2(CC2S(=O)(=O)[O-])[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2.
What is the InChIKey of CID 159037812?
The InChIKey is MQGZGIADVUWHTE-FYDAEQHQSA-N. The full InChI is InChI=1S/C21H20N2O5.C20H20N2O6S/c1-20(2)15-5-3-4-6-16(15)23(12-17(23)19(24)25)21(20)10-9-13-11-14(22(26)27)7-8-18(13)28-21;1-19(2)15-5-3-4-6-16(15)22(12-18(22)29(25,26)27)20(19)10-9-13-11-14(21(23)24)7-8-17(13)28-20/h3-6,9-11,17H,7-8,12H2,1-2H3;3-6,9-11,18H,7-8,12H2,1-2H3/t17?,21-,23?;18?,20-,22?/m11/s1.
What are the key properties of CID 159037812?
CID 159037812 has a molecular weight of 796.85 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159037812 is sourced from PubChem (CID 159037812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).