CID 159207389

About CID 159207389

CID 159207389 (PubChem CID 159207389) has the molecular formula C101H115BClN4O16S4 and a molecular weight of 1815.58 g/mol.

Molecular Properties

Compound Name	CID 159207389
PubChem CID	159207389
Molecular Formula	C101H115BClN4O16S4
Molecular Weight	1815.58 g/mol
Exact Mass	1813.70
IUPAC Name	—
SMILES	CC1(C)C(/C=C/C2=C(c3ccc(C(=O)O)cc3)C(C/C=C3\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCO[B]O
InChI	InChI=1S/C53H58N2O8S2.C46H51ClN2O6S2.C2H6BO2/c1-52(2)46(54(32-9-11-34-64(58,59)60)44-28-24-36-14-5-7-18-42(36)49(44)52)30-26-38-16-13-17-39(48(38)40-20-22-41(23-21-40)51(56)57)27-31-47-53(3,4)50-43-19-8-6-15-37(43)25-29-45(50)55(47)33-10-12-35-65(61,62)63;1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;1-2-5-3-4/h5-8,14-15,18-26,28-31,39H,9-13,16-17,27,32-35H2,1-4H3,(H2-,56,57,58,59,60,61,62,63);5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);4H,2H2,1H3/b30-26+,47-31-;;
InChIKey	PASJGNWRKVYGIQ-ZOJGDPDHSA-N
XLogP	20.70
TPSA	302.40 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	31
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.58
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159207389?

The IUPAC name of CID 159207389 (CID 159207389) is not available.

What is the SMILES notation for CID 159207389?

The canonical SMILES for CID 159207389 is CC1(C)C(/C=C/C2=C(c3ccc(C(=O)O)cc3)C(C/C=C3\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCO[B]O.

What is the InChIKey of CID 159207389?

The InChIKey is PASJGNWRKVYGIQ-ZOJGDPDHSA-N. The full InChI is InChI=1S/C53H58N2O8S2.C46H51ClN2O6S2.C2H6BO2/c1-52(2)46(54(32-9-11-34-64(58,59)60)44-28-24-36-14-5-7-18-42(36)49(44)52)30-26-38-16-13-17-39(48(38)40-20-22-41(23-21-40)51(56)57)27-31-47-53(3,4)50-43-19-8-6-15-37(43)25-29-45(50)55(47)33-10-12-35-65(61,62)63;1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;1-2-5-3-4/h5-8,14-15,18-26,28-31,39H,9-13,16-17,27,32-35H2,1-4H3,(H2-,56,57,58,59,60,61,62,63);5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);4H,2H2,1H3/b30-26+,47-31-;;.

What are the key properties of CID 159207389?

CID 159207389 has a molecular weight of 1815.58 g/mol, XLogP of 20.70, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159207389 is sourced from PubChem (CID 159207389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).