CID 159291155

C89H131BBr2ClN13O10P — CID 159291155

IUPAC—
SMILESCC(=O)N1CCC(Cc2cc(C(=O)O)ccn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)CCCCN3CCc4ccccc4C3)ccn2)CC1.CC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCN1CCc2ccccc2C1.NCCCBr.NCCCN1CCc2ccccc2C1.O=P[B]Cl.c1ccc2c(c1)CCNC2
InChIInChI=1S/C26H34N4O2.C17H26N2O2.C14H18N2O3.C12H18N2.C9H11N.C8H16BrNO2.C3H8BrN.BClOP/c1-20(31)30-16-11-24(12-17-30)28-26-18-22(9-13-27-26)25(32)8-4-5-14-29-15-10-21-6-2-3-7-23(21)19-29;1-17(2,3)21-16(20)18-10-6-11-19-12-9-14-7-4-5-8-15(14)13-19;1-10(17)16-6-3-11(4-7-16)8-13-9-12(14(18)19)2-5-15-13;13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14;1-2-4-9-7-10-6-5-8(9)3-1;1-8(2,3)12-7(11)10-6-4-5-9;4-2-1-3-5;2-1-4-3/h2-3,6-7,9,13,18,24H,4-5,8,10-12,14-17,19H2,1H3,(H,27,28);4-5,7-8H,6,9-13H2,1-3H3,(H,18,20);2,5,9,11H,3-4,6-8H2,1H3,(H,18,19);1-2,4-5H,3,6-10,13H2;1-4,10H,5-7H2;4-6H2,1-3H3,(H,10,11);1-3,5H2;
InChIKeyGVQDDSRBLGCZCI-UHFFFAOYSA-N
MW1780.15 g/mol
LogP15.26
Rot. Bonds24

About CID 159291155

CID 159291155 (PubChem CID 159291155) has the molecular formula C89H131BBr2ClN13O10P and a molecular weight of 1780.15 g/mol.

Molecular Properties

Compound NameCID 159291155
PubChem CID159291155
Molecular FormulaC89H131BBr2ClN13O10P
Molecular Weight1780.15 g/mol
Exact Mass1776.80
IUPAC Name—
SMILESCC(=O)N1CCC(Cc2cc(C(=O)O)ccn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)CCCCN3CCc4ccccc4C3)ccn2)CC1.CC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCN1CCc2ccccc2C1.NCCCBr.NCCCN1CCc2ccccc2C1.O=P[B]Cl.c1ccc2c(c1)CCNC2
InChIInChI=1S/C26H34N4O2.C17H26N2O2.C14H18N2O3.C12H18N2.C9H11N.C8H16BrNO2.C3H8BrN.BClOP/c1-20(31)30-16-11-24(12-17-30)28-26-18-22(9-13-27-26)25(32)8-4-5-14-29-15-10-21-6-2-3-7-23(21)19-29;1-17(2,3)21-16(20)18-10-6-11-19-12-9-14-7-4-5-8-15(14)13-19;1-10(17)16-6-3-11(4-7-16)8-13-9-12(14(18)19)2-5-15-13;13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14;1-2-4-9-7-10-6-5-8(9)3-1;1-8(2,3)12-7(11)10-6-4-5-9;4-2-1-3-5;2-1-4-3/h2-3,6-7,9,13,18,24H,4-5,8,10-12,14-17,19H2,1H3,(H,27,28);4-5,7-8H,6,9-13H2,1-3H3,(H,18,20);2,5,9,11H,3-4,6-8H2,1H3,(H,18,19);1-2,4-5H,3,6-10,13H2;1-4,10H,5-7H2;4-6H2,1-3H3,(H,10,11);1-3,5H2;
InChIKeyGVQDDSRBLGCZCI-UHFFFAOYSA-N
XLogP15.26
TPSA300.32 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.15
LogP ≤ 515.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159291155?
The IUPAC name of CID 159291155 (CID 159291155) is not available.
What is the SMILES notation for CID 159291155?
The canonical SMILES for CID 159291155 is CC(=O)N1CCC(Cc2cc(C(=O)O)ccn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)CCCCN3CCc4ccccc4C3)ccn2)CC1.CC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCN1CCc2ccccc2C1.NCCCBr.NCCCN1CCc2ccccc2C1.O=P[B]Cl.c1ccc2c(c1)CCNC2.
What is the InChIKey of CID 159291155?
The InChIKey is GVQDDSRBLGCZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2.C17H26N2O2.C14H18N2O3.C12H18N2.C9H11N.C8H16BrNO2.C3H8BrN.BClOP/c1-20(31)30-16-11-24(12-17-30)28-26-18-22(9-13-27-26)25(32)8-4-5-14-29-15-10-21-6-2-3-7-23(21)19-29;1-17(2,3)21-16(20)18-10-6-11-19-12-9-14-7-4-5-8-15(14)13-19;1-10(17)16-6-3-11(4-7-16)8-13-9-12(14(18)19)2-5-15-13;13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14;1-2-4-9-7-10-6-5-8(9)3-1;1-8(2,3)12-7(11)10-6-4-5-9;4-2-1-3-5;2-1-4-3/h2-3,6-7,9,13,18,24H,4-5,8,10-12,14-17,19H2,1H3,(H,27,28);4-5,7-8H,6,9-13H2,1-3H3,(H,18,20);2,5,9,11H,3-4,6-8H2,1H3,(H,18,19);1-2,4-5H,3,6-10,13H2;1-4,10H,5-7H2;4-6H2,1-3H3,(H,10,11);1-3,5H2;.
What are the key properties of CID 159291155?
CID 159291155 has a molecular weight of 1780.15 g/mol, XLogP of 15.26, 24 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159291155 is sourced from PubChem (CID 159291155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).