CID 167328946

C36H42N24O10+2 — CID 167328946

IUPAC—
SMILESO=C1NC2C(N1)[N@@+]13CN4CN5CN6C(=O)N7CN8C(=O)N9CN%10CN%11CN%12C(=O)N%13C[N@@+]2(CN2C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(C1)C4C5%17)C6C7%16)C8C9%15)C%10C%11%14)C%12C%132)C3=O
InChIInChI=1S/C36H41N24O10/c61-27-37-15-16(38-27)60-13-57-26-25-45(33(57)67)4-40-1-39-3-43-21-23-51(28(43)62)9-52-24-22-44(29(52)63)5-41-2-42-11-59(15,36(60)70)12-56-20(42)19(41)48(34(56)68)8-50(22)32(66)54(24)10-53(23)31(65)49(21)6-46-17(39)18(40)47(30(46)64)7-55(25)35(69)58(26)14-60/h15-26H,1-14H2,(H-,37,38,61)/q+1/p+1/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,59-,60+/m1/s1
InChIKeySGBWRRXWXBKGMO-LYPACFCHSA-O
MW970.89 g/mol
LogP-6.38
Rot. Bonds

About CID 167328946

CID 167328946 (PubChem CID 167328946) has the molecular formula C36H42N24O10+2 and a molecular weight of 970.89 g/mol.

Molecular Properties

Compound NameCID 167328946
PubChem CID167328946
Molecular FormulaC36H42N24O10+2
Molecular Weight970.89 g/mol
Exact Mass970.35
IUPAC Name—
SMILESO=C1NC2C(N1)[N@@+]13CN4CN5CN6C(=O)N7CN8C(=O)N9CN%10CN%11CN%12C(=O)N%13C[N@@+]2(CN2C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(C1)C4C5%17)C6C7%16)C8C9%15)C%10C%11%14)C%12C%132)C3=O
InChIInChI=1S/C36H41N24O10/c61-27-37-15-16(38-27)60-13-57-26-25-45(33(57)67)4-40-1-39-3-43-21-23-51(28(43)62)9-52-24-22-44(29(52)63)5-41-2-42-11-59(15,36(60)70)12-56-20(42)19(41)48(34(56)68)8-50(22)32(66)54(24)10-53(23)31(65)49(21)6-46-17(39)18(40)47(30(46)64)7-55(25)35(69)58(26)14-60/h15-26H,1-14H2,(H-,37,38,61)/q+1/p+1/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,59-,60+/m1/s1
InChIKeySGBWRRXWXBKGMO-LYPACFCHSA-O
XLogP-6.38
TPSA259.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.89
LogP ≤ 5-6.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167328946?
The IUPAC name of CID 167328946 (CID 167328946) is not available.
What is the SMILES notation for CID 167328946?
The canonical SMILES for CID 167328946 is O=C1NC2C(N1)[N@@+]13CN4CN5CN6C(=O)N7CN8C(=O)N9CN%10CN%11CN%12C(=O)N%13C[N@@+]2(CN2C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(C1)C4C5%17)C6C7%16)C8C9%15)C%10C%11%14)C%12C%132)C3=O.
What is the InChIKey of CID 167328946?
The InChIKey is SGBWRRXWXBKGMO-LYPACFCHSA-O. The full InChI is InChI=1S/C36H41N24O10/c61-27-37-15-16(38-27)60-13-57-26-25-45(33(57)67)4-40-1-39-3-43-21-23-51(28(43)62)9-52-24-22-44(29(52)63)5-41-2-42-11-59(15,36(60)70)12-56-20(42)19(41)48(34(56)68)8-50(22)32(66)54(24)10-53(23)31(65)49(21)6-46-17(39)18(40)47(30(46)64)7-55(25)35(69)58(26)14-60/h15-26H,1-14H2,(H-,37,38,61)/q+1/p+1/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,59-,60+/m1/s1.
What are the key properties of CID 167328946?
CID 167328946 has a molecular weight of 970.89 g/mol, XLogP of -6.38, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167328946 is sourced from PubChem (CID 167328946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).