CID 162163018

C142H187Cl3K2N14Na2O39S2Si3 — CID 162163018

IUPAC—
SMILESCC(=O)c1cc(O)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc(OCCCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc(OCCCC(N)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc2c(c([N+](=O)[O-])c1)NC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCO2.CC(C)(C)OC(=O)NC(CO)CCCO.CCC(CCCO)NC(=O)OC(C)(C)C.Cc1cc(C(=O)Cc2nc3cc(C(N)=O)cc4c3n2C(CO)CCCO4)n(C)n1.O=CO[O-].O=S(=O)=S(=O)=O.[H-].[K+].[K+].[Na][Na]
InChIInChI=1S/C34H43ClN2O7Si.C29H35ClN2O5Si.C29H34N2O5Si.C20H23N5O4.C11H23NO3.C10H21NO4.C8H6ClNO4.CH2O3.2K.2Na.O4S2.H/c1-24(38)25-21-29(37(40)41)31(35)30(22-25)42-20-14-15-26(36-32(39)44-33(2,3)4)23-43-45(34(5,6)7,27-16-10-8-11-17-27)28-18-12-9-13-19-28;1-21(33)22-18-26(32(34)35)28(30)27(19-22)36-17-11-12-23(31)20-37-38(29(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-21(32)22-18-26(31(33)34)28-27(19-22)35-17-11-12-23(30-28)20-36-37(29(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-11-6-15(24(2)23-11)16(27)9-18-22-14-7-12(20(21)28)8-17-19(14)25(18)13(10-26)4-3-5-29-17;1-5-9(7-6-8-13)12-10(14)15-11(2,3)4;1-10(2,3)15-9(14)11-8(7-13)5-4-6-12;1-4(11)5-2-6(10(13)14)8(9)7(12)3-5;2-1-4-3;;;;;1-5(2)6(3)4;/h8-13,16-19,21-22,26H,14-15,20,23H2,1-7H3,(H,36,39);5-10,13-16,18-19,23H,11-12,17,20,31H2,1-4H3;5-10,13-16,18-19,23,30H,11-12,17,20H2,1-4H3;6-8,13,26H,3-5,9-10H2,1-2H3,(H2,21,28);9,13H,5-8H2,1-4H3,(H,12,14);8,12-13H,4-7H2,1-3H3,(H,11,14);2-3,12H,1H3;1,3H;;;;;;/q;;;;;;;;2*+1;;;;-1/p-1
InChIKeyPCWMJJBKLXXPER-UHFFFAOYSA-M
MW3093.04 g/mol
LogP14.55
Rot. Bonds50

About CID 162163018

CID 162163018 (PubChem CID 162163018) has the molecular formula C142H187Cl3K2N14Na2O39S2Si3 and a molecular weight of 3093.04 g/mol.

Molecular Properties

Compound NameCID 162163018
PubChem CID162163018
Molecular FormulaC142H187Cl3K2N14Na2O39S2Si3
Molecular Weight3093.04 g/mol
Exact Mass3089.00
IUPAC Name—
SMILESCC(=O)c1cc(O)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc(OCCCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc(OCCCC(N)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc2c(c([N+](=O)[O-])c1)NC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCO2.CC(C)(C)OC(=O)NC(CO)CCCO.CCC(CCCO)NC(=O)OC(C)(C)C.Cc1cc(C(=O)Cc2nc3cc(C(N)=O)cc4c3n2C(CO)CCCO4)n(C)n1.O=CO[O-].O=S(=O)=S(=O)=O.[H-].[K+].[K+].[Na][Na]
InChIInChI=1S/C34H43ClN2O7Si.C29H35ClN2O5Si.C29H34N2O5Si.C20H23N5O4.C11H23NO3.C10H21NO4.C8H6ClNO4.CH2O3.2K.2Na.O4S2.H/c1-24(38)25-21-29(37(40)41)31(35)30(22-25)42-20-14-15-26(36-32(39)44-33(2,3)4)23-43-45(34(5,6)7,27-16-10-8-11-17-27)28-18-12-9-13-19-28;1-21(33)22-18-26(32(34)35)28(30)27(19-22)36-17-11-12-23(31)20-37-38(29(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-21(32)22-18-26(31(33)34)28-27(19-22)35-17-11-12-23(30-28)20-36-37(29(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-11-6-15(24(2)23-11)16(27)9-18-22-14-7-12(20(21)28)8-17-19(14)25(18)13(10-26)4-3-5-29-17;1-5-9(7-6-8-13)12-10(14)15-11(2,3)4;1-10(2,3)15-9(14)11-8(7-13)5-4-6-12;1-4(11)5-2-6(10(13)14)8(9)7(12)3-5;2-1-4-3;;;;;1-5(2)6(3)4;/h8-13,16-19,21-22,26H,14-15,20,23H2,1-7H3,(H,36,39);5-10,13-16,18-19,23H,11-12,17,20,31H2,1-4H3;5-10,13-16,18-19,23,30H,11-12,17,20H2,1-4H3;6-8,13,26H,3-5,9-10H2,1-2H3,(H2,21,28);9,13H,5-8H2,1-4H3,(H,12,14);8,12-13H,4-7H2,1-3H3,(H,11,14);2-3,12H,1H3;1,3H;;;;;;/q;;;;;;;;2*+1;;;;-1/p-1
InChIKeyPCWMJJBKLXXPER-UHFFFAOYSA-M
XLogP14.55
TPSA773.08 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds50
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003093.04
LogP ≤ 514.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze CID 162163018 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 162163018?
The IUPAC name of CID 162163018 (CID 162163018) is not available.
What is the SMILES notation for CID 162163018?
The canonical SMILES for CID 162163018 is CC(=O)c1cc(O)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc(OCCCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc(OCCCC(N)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(Cl)c([N+](=O)[O-])c1.CC(=O)c1cc2c(c([N+](=O)[O-])c1)NC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCO2.CC(C)(C)OC(=O)NC(CO)CCCO.CCC(CCCO)NC(=O)OC(C)(C)C.Cc1cc(C(=O)Cc2nc3cc(C(N)=O)cc4c3n2C(CO)CCCO4)n(C)n1.O=CO[O-].O=S(=O)=S(=O)=O.[H-].[K+].[K+].[Na][Na].
What is the InChIKey of CID 162163018?
The InChIKey is PCWMJJBKLXXPER-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H43ClN2O7Si.C29H35ClN2O5Si.C29H34N2O5Si.C20H23N5O4.C11H23NO3.C10H21NO4.C8H6ClNO4.CH2O3.2K.2Na.O4S2.H/c1-24(38)25-21-29(37(40)41)31(35)30(22-25)42-20-14-15-26(36-32(39)44-33(2,3)4)23-43-45(34(5,6)7,27-16-10-8-11-17-27)28-18-12-9-13-19-28;1-21(33)22-18-26(32(34)35)28(30)27(19-22)36-17-11-12-23(31)20-37-38(29(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-21(32)22-18-26(31(33)34)28-27(19-22)35-17-11-12-23(30-28)20-36-37(29(2,3)4,24-13-7-5-8-14-24)25-15-9-6-10-16-25;1-11-6-15(24(2)23-11)16(27)9-18-22-14-7-12(20(21)28)8-17-19(14)25(18)13(10-26)4-3-5-29-17;1-5-9(7-6-8-13)12-10(14)15-11(2,3)4;1-10(2,3)15-9(14)11-8(7-13)5-4-6-12;1-4(11)5-2-6(10(13)14)8(9)7(12)3-5;2-1-4-3;;;;;1-5(2)6(3)4;/h8-13,16-19,21-22,26H,14-15,20,23H2,1-7H3,(H,36,39);5-10,13-16,18-19,23H,11-12,17,20,31H2,1-4H3;5-10,13-16,18-19,23,30H,11-12,17,20H2,1-4H3;6-8,13,26H,3-5,9-10H2,1-2H3,(H2,21,28);9,13H,5-8H2,1-4H3,(H,12,14);8,12-13H,4-7H2,1-3H3,(H,11,14);2-3,12H,1H3;1,3H;;;;;;/q;;;;;;;;2*+1;;;;-1/p-1.
What are the key properties of CID 162163018?
CID 162163018 has a molecular weight of 3093.04 g/mol, XLogP of 14.55, 50 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162163018 is sourced from PubChem (CID 162163018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).