CID 159214049

C76H85Cl3N10O9S4 — CID 159214049

IUPAC—
SMILESCS(=O)(=O)N1CCC(C2=C3[N-]C=CC=C3C=C(CCCn3ccnc3)c3cc(Cl)ccc32)CC1.CS(=O)(=O)N1CCC(c2c3ncccc3cc(CCCn3ccnc3)[c+]3cc(Cl)ccc23)CC1.CS(=O)(=O)OCCCC1=Cc2cccnc2C(C2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/2C26H28ClN4O2S.C24H29ClN2O5S2/c2*1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25;1-33(28,29)27-12-9-17(10-13-27)23-21-8-7-20(25)16-22(21)18(6-4-14-32-34(2,30)31)15-19-5-3-11-26-24(19)23/h2*2,4,6-7,10-11,15-19H,3,5,8-9,12-14H2,1H3;3,5,7-8,11,15-17,23H,4,6,9-10,12-14H2,1-2H3/q-1;+1;
InChIKeyKQVPUIYXWDPICV-UHFFFAOYSA-N
MW1517.20 g/mol
LogP15.06
Rot. Bonds19

About CID 159214049

CID 159214049 (PubChem CID 159214049) has the molecular formula C76H85Cl3N10O9S4 and a molecular weight of 1517.20 g/mol.

Molecular Properties

Compound NameCID 159214049
PubChem CID159214049
Molecular FormulaC76H85Cl3N10O9S4
Molecular Weight1517.20 g/mol
Exact Mass1514.44
IUPAC Name—
SMILESCS(=O)(=O)N1CCC(C2=C3[N-]C=CC=C3C=C(CCCn3ccnc3)c3cc(Cl)ccc32)CC1.CS(=O)(=O)N1CCC(c2c3ncccc3cc(CCCn3ccnc3)[c+]3cc(Cl)ccc23)CC1.CS(=O)(=O)OCCCC1=Cc2cccnc2C(C2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21
InChIInChI=1S/2C26H28ClN4O2S.C24H29ClN2O5S2/c2*1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25;1-33(28,29)27-12-9-17(10-13-27)23-21-8-7-20(25)16-22(21)18(6-4-14-32-34(2,30)31)15-19-5-3-11-26-24(19)23/h2*2,4,6-7,10-11,15-19H,3,5,8-9,12-14H2,1H3;3,5,7-8,11,15-17,23H,4,6,9-10,12-14H2,1-2H3/q-1;+1;
InChIKeyKQVPUIYXWDPICV-UHFFFAOYSA-N
XLogP15.06
TPSA231.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.20
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159214049?
The IUPAC name of CID 159214049 (CID 159214049) is not available.
What is the SMILES notation for CID 159214049?
The canonical SMILES for CID 159214049 is CS(=O)(=O)N1CCC(C2=C3[N-]C=CC=C3C=C(CCCn3ccnc3)c3cc(Cl)ccc32)CC1.CS(=O)(=O)N1CCC(c2c3ncccc3cc(CCCn3ccnc3)[c+]3cc(Cl)ccc23)CC1.CS(=O)(=O)OCCCC1=Cc2cccnc2C(C2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21.
What is the InChIKey of CID 159214049?
The InChIKey is KQVPUIYXWDPICV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28ClN4O2S.C24H29ClN2O5S2/c2*1-34(32,33)31-13-8-19(9-14-31)25-23-7-6-22(27)17-24(23)20(5-3-12-30-15-11-28-18-30)16-21-4-2-10-29-26(21)25;1-33(28,29)27-12-9-17(10-13-27)23-21-8-7-20(25)16-22(21)18(6-4-14-32-34(2,30)31)15-19-5-3-11-26-24(19)23/h2*2,4,6-7,10-11,15-19H,3,5,8-9,12-14H2,1H3;3,5,7-8,11,15-17,23H,4,6,9-10,12-14H2,1-2H3/q-1;+1;.
What are the key properties of CID 159214049?
CID 159214049 has a molecular weight of 1517.20 g/mol, XLogP of 15.06, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159214049 is sourced from PubChem (CID 159214049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).