CID 158188522

C156H185Cl5N20O13S — CID 158188522

IUPAC—

SMILESCC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(CCCOS(C)(=O)=O)=Cc3cccnc32)CC1.Cc1cn(CCCC2=CC3=CC=C[N-]C3=C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCc2cc3cccnc3c(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)c[c+]23)cn1.Cc1cnc[nH]1.Cc1cncn1CCCC1=CC2=CC=C[N-]C2=C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1cncn1CCCc1cc2cccnc2c(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)c[c+]12

InChIInChI=1S/4C31H36ClN4O2.C28H35ClN2O5S.C4H6N2/c2*1-21-19-33-20-36(21)14-6-8-23-17-24-7-5-13-34-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-35(16-12-22)30(37)38-31(2,3)4;2*1-21-19-35(20-34-21)14-6-8-23-17-24-7-5-13-33-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-36(16-12-22)30(37)38-31(2,3)4;1-28(2,3)36-27(32)31-14-11-19(12-15-31)25-23-10-9-22(29)18-24(23)20(8-6-16-35-37(4,33)34)17-21-7-5-13-30-26(21)25;1-4-2-5-3-6-4/h4*5,7,9-10,13,17-20,22H,6,8,11-12,14-16H2,1-4H3;5,7,9-10,13,17-19,25H,6,8,11-12,14-16H2,1-4H3;2-3H,1H3,(H,5,6)/q-1;+1;-1;+1;;

InChIKeyFZLIUWJROOZQBX-UHFFFAOYSA-N

MW2757.65 g/mol

LogP37.81

Rot. Bonds26

About CID 158188522

CID 158188522 (PubChem CID 158188522) has the molecular formula C156H185Cl5N20O13S and a molecular weight of 2757.65 g/mol.

Molecular Properties

Compound Name	CID 158188522
PubChem CID	158188522
Molecular Formula	C156H185Cl5N20O13S
Molecular Weight	2757.65 g/mol
Exact Mass	2753.26
IUPAC Name	—
SMILES	CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(CCCOS(C)(=O)=O)=Cc3cccnc32)CC1.Cc1cn(CCCC2=CC3=CC=C[N-]C3=C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCc2cc3cccnc3c(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)c[c+]23)cn1.Cc1cnc[nH]1.Cc1cncn1CCCC1=CC2=CC=C[N-]C2=C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1cncn1CCCc1cc2cccnc2c(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)c[c+]12
InChI	InChI=1S/4C31H36ClN4O2.C28H35ClN2O5S.C4H6N2/c21-21-19-33-20-36(21)14-6-8-23-17-24-7-5-13-34-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-35(16-12-22)30(37)38-31(2,3)4;21-21-19-35(20-34-21)14-6-8-23-17-24-7-5-13-33-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-36(16-12-22)30(37)38-31(2,3)4;1-28(2,3)36-27(32)31-14-11-19(12-15-31)25-23-10-9-22(29)18-24(23)20(8-6-16-35-37(4,33)34)17-21-7-5-13-30-26(21)25;1-4-2-5-3-6-4/h4*5,7,9-10,13,17-20,22H,6,8,11-12,14-16H2,1-4H3;5,7,9-10,13,17-19,25H,6,8,11-12,14-16H2,1-4H3;2-3H,1H3,(H,5,6)/q-1;+1;-1;+1;;
InChIKey	FZLIUWJROOZQBX-UHFFFAOYSA-N
XLogP	37.81
TPSA	357.90 Å²
H-Bond Donors	1
H-Bond Acceptors	25
Rotatable Bonds	26
Heavy Atoms	195
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2757.65
LogP ≤ 5	37.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158188522?

The IUPAC name of CID 158188522 (CID 158188522) is not available.

What is the SMILES notation for CID 158188522?

The canonical SMILES for CID 158188522 is CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C(CCCOS(C)(=O)=O)=Cc3cccnc32)CC1.Cc1cn(CCCC2=CC3=CC=C[N-]C3=C(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)cc32)cn1.Cc1cn(CCCc2cc3cccnc3c(C3CCN(C(=O)OC(C)(C)C)CC3)c3ccc(Cl)c[c+]23)cn1.Cc1cnc[nH]1.Cc1cncn1CCCC1=CC2=CC=C[N-]C2=C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cc1cncn1CCCc1cc2cccnc2c(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)c[c+]12.

What is the InChIKey of CID 158188522?

The InChIKey is FZLIUWJROOZQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C31H36ClN4O2.C28H35ClN2O5S.C4H6N2/c2*1-21-19-33-20-36(21)14-6-8-23-17-24-7-5-13-34-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-35(16-12-22)30(37)38-31(2,3)4;2*1-21-19-35(20-34-21)14-6-8-23-17-24-7-5-13-33-29(24)28(26-10-9-25(32)18-27(23)26)22-11-15-36(16-12-22)30(37)38-31(2,3)4;1-28(2,3)36-27(32)31-14-11-19(12-15-31)25-23-10-9-22(29)18-24(23)20(8-6-16-35-37(4,33)34)17-21-7-5-13-30-26(21)25;1-4-2-5-3-6-4/h4*5,7,9-10,13,17-20,22H,6,8,11-12,14-16H2,1-4H3;5,7,9-10,13,17-19,25H,6,8,11-12,14-16H2,1-4H3;2-3H,1H3,(H,5,6)/q-1;+1;-1;+1;;.

What are the key properties of CID 158188522?

CID 158188522 has a molecular weight of 2757.65 g/mol, XLogP of 37.81, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158188522 is sourced from PubChem (CID 158188522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).