CID 161216618

C69H94BN17NaO6 — CID 161216618

IUPAC—
SMILESCC(=O)O.CN1CC(=O)c2ccccc2C1.CN1Cc2ccccc2C(N)C1.CNc1nc(N[C@H](CC2CCCCC2)C(=O)N[C@@H]2CN(C)Cc3ccccc32)cc(-n2cccc2)n1.CNc1nc(N[C@H](CC2CCCCC2)C(=O)O)cc(-n2cccc2)n1.N.[B].[C-]#N.[Na+]
InChIInChI=1S/C28H37N7O.C18H25N5O2.C10H14N2.C10H11NO.C2H4O2.CN.B.H3N.Na/c1-29-28-32-25(17-26(33-28)35-14-8-9-15-35)30-23(16-20-10-4-3-5-11-20)27(36)31-24-19-34(2)18-21-12-6-7-13-22(21)24;1-19-18-21-15(12-16(22-18)23-9-5-6-10-23)20-14(17(24)25)11-13-7-3-2-4-8-13;1-12-6-8-4-2-3-5-9(8)10(11)7-12;1-11-6-8-4-2-3-5-9(8)10(12)7-11;1-2(3)4;1-2;;;/h6-9,12-15,17,20,23-24H,3-5,10-11,16,18-19H2,1-2H3,(H,31,36)(H2,29,30,32,33);5-6,9-10,12-14H,2-4,7-8,11H2,1H3,(H,24,25)(H2,19,20,21,22);2-5,10H,6-7,11H2,1H3;2-5H,6-7H2,1H3;1H3,(H,3,4);;;1H3;/q;;;;;-1;;;+1/t23-,24-;14-;;;;;;;/m11......./s1
InChIKeyUFOJKXKJCMJVRY-RGSPUQPRSA-N
MW1291.43 g/mol
LogP6.93
Rot. Bonds15

About CID 161216618

CID 161216618 (PubChem CID 161216618) has the molecular formula C69H94BN17NaO6 and a molecular weight of 1291.43 g/mol.

Molecular Properties

Compound NameCID 161216618
PubChem CID161216618
Molecular FormulaC69H94BN17NaO6
Molecular Weight1291.43 g/mol
Exact Mass1290.76
IUPAC Name—
SMILESCC(=O)O.CN1CC(=O)c2ccccc2C1.CN1Cc2ccccc2C(N)C1.CNc1nc(N[C@H](CC2CCCCC2)C(=O)N[C@@H]2CN(C)Cc3ccccc32)cc(-n2cccc2)n1.CNc1nc(N[C@H](CC2CCCCC2)C(=O)O)cc(-n2cccc2)n1.N.[B].[C-]#N.[Na+]
InChIInChI=1S/C28H37N7O.C18H25N5O2.C10H14N2.C10H11NO.C2H4O2.CN.B.H3N.Na/c1-29-28-32-25(17-26(33-28)35-14-8-9-15-35)30-23(16-20-10-4-3-5-11-20)27(36)31-24-19-34(2)18-21-12-6-7-13-22(21)24;1-19-18-21-15(12-16(22-18)23-9-5-6-10-23)20-14(17(24)25)11-13-7-3-2-4-8-13;1-12-6-8-4-2-3-5-9(8)10(11)7-12;1-11-6-8-4-2-3-5-9(8)10(12)7-11;1-2(3)4;1-2;;;/h6-9,12-15,17,20,23-24H,3-5,10-11,16,18-19H2,1-2H3,(H,31,36)(H2,29,30,32,33);5-6,9-10,12-14H,2-4,7-8,11H2,1H3,(H,24,25)(H2,19,20,21,22);2-5,10H,6-7,11H2,1H3;2-5H,6-7H2,1H3;1H3,(H,3,4);;;1H3;/q;;;;;-1;;;+1/t23-,24-;14-;;;;;;;/m11......./s1
InChIKeyUFOJKXKJCMJVRY-RGSPUQPRSA-N
XLogP6.93
TPSA324.84 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001291.43
LogP ≤ 56.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161216618?
The IUPAC name of CID 161216618 (CID 161216618) is not available.
What is the SMILES notation for CID 161216618?
The canonical SMILES for CID 161216618 is CC(=O)O.CN1CC(=O)c2ccccc2C1.CN1Cc2ccccc2C(N)C1.CNc1nc(N[C@H](CC2CCCCC2)C(=O)N[C@@H]2CN(C)Cc3ccccc32)cc(-n2cccc2)n1.CNc1nc(N[C@H](CC2CCCCC2)C(=O)O)cc(-n2cccc2)n1.N.[B].[C-]#N.[Na+].
What is the InChIKey of CID 161216618?
The InChIKey is UFOJKXKJCMJVRY-RGSPUQPRSA-N. The full InChI is InChI=1S/C28H37N7O.C18H25N5O2.C10H14N2.C10H11NO.C2H4O2.CN.B.H3N.Na/c1-29-28-32-25(17-26(33-28)35-14-8-9-15-35)30-23(16-20-10-4-3-5-11-20)27(36)31-24-19-34(2)18-21-12-6-7-13-22(21)24;1-19-18-21-15(12-16(22-18)23-9-5-6-10-23)20-14(17(24)25)11-13-7-3-2-4-8-13;1-12-6-8-4-2-3-5-9(8)10(11)7-12;1-11-6-8-4-2-3-5-9(8)10(12)7-11;1-2(3)4;1-2;;;/h6-9,12-15,17,20,23-24H,3-5,10-11,16,18-19H2,1-2H3,(H,31,36)(H2,29,30,32,33);5-6,9-10,12-14H,2-4,7-8,11H2,1H3,(H,24,25)(H2,19,20,21,22);2-5,10H,6-7,11H2,1H3;2-5H,6-7H2,1H3;1H3,(H,3,4);;;1H3;/q;;;;;-1;;;+1/t23-,24-;14-;;;;;;;/m11......./s1.
What are the key properties of CID 161216618?
CID 161216618 has a molecular weight of 1291.43 g/mol, XLogP of 6.93, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161216618 is sourced from PubChem (CID 161216618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).