CID 159522364

C183H351N21O2V4 — CID 159522364

IUPAC—
SMILESCC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CC2C1.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCCC(C1)N2.CC(C)(C)N1CC2CCCC(C2)C1.CC(C)(C)N1CCC2(CC3CCC(C2)N3)C1.CC(C)(C)N1CCC2(CCC2)C1.CC(C)(C)N1CCC2(CCC2)CC1.CC(C)(C)N1CCC2CCC(C1)N2.CC(C)(C)N1CCCC2(CC2)C1.CC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1C[CH-]CC[CH-]C1.[CH2-]C1C[CH-]CN(C(C)(C)C)C1.[CH2-]C1C[CH-]CN1C(C)(C)C.[CH2-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2].[V+2]
InChIInChI=1S/C14H26N2.2C12H23N.3C11H22N2.C11H21NO.3C11H21N.C10H19NO.4C10H19N.2C9H17N.4V/c1-13(2,3)16-7-6-14(10-16)8-11-4-5-12(9-14)15-11;1-12(2,3)13-8-10-5-4-6-11(7-10)9-13;1-11(2,3)13-9-7-12(8-10-13)5-4-6-12;1-11(2,3)13-7-6-9-4-5-10(8-13)12-9;1-11(2,3)13-7-9-5-4-6-10(8-13)12-9;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-6-11(7-2)8-12(9-13-11)10(3,4)5;1-10(2,3)12-8-4-5-11(9-12)6-7-11;1-10(2,3)12-8-7-11(9-12)5-4-6-11;1-11(2,3)12-9-5-4-6-10(12)8-7-9;1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-10(2,3)11-6-8-4-9(5-8)7-11;1-9(2,3)11-7-10(8-11)5-4-6-10;1-9-6-5-7-11(8-9)10(2,3)4;1-10(2,3)11-8-6-4-5-7-9-11;1-9(2,3)10-5-7-4-8(7)6-10;1-8-6-5-7-10(8)9(2,3)4;;;;/h11-12,15H,4-10H2,1-3H3;10-11H,4-9H2,1-3H3;4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;1-2,6-9H2,3-5H3;2*4-9H2,1-3H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;4-8H2,1-3H3;5,9H,1,6-8H2,2-4H3;6-7H,4-5,8-9H2,1-3H3;7-8H,4-6H2,1-3H3;5,8H,1,6-7H2,2-4H3;;;;/q;;;;;;-2;;;;;;;2*-2;;-2;4*+2
InChIKeyMBYRQLJPMKKUQU-UHFFFAOYSA-N
MW3081.74 g/mol
LogP37.63
Rot. Bonds2

About CID 159522364

CID 159522364 (PubChem CID 159522364) has the molecular formula C183H351N21O2V4 and a molecular weight of 3081.74 g/mol.

Molecular Properties

Compound NameCID 159522364
PubChem CID159522364
Molecular FormulaC183H351N21O2V4
Molecular Weight3081.74 g/mol
Exact Mass3079.58
IUPAC Name—
SMILESCC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CC2C1.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCCC(C1)N2.CC(C)(C)N1CC2CCCC(C2)C1.CC(C)(C)N1CCC2(CC3CCC(C2)N3)C1.CC(C)(C)N1CCC2(CCC2)C1.CC(C)(C)N1CCC2(CCC2)CC1.CC(C)(C)N1CCC2CCC(C1)N2.CC(C)(C)N1CCCC2(CC2)C1.CC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1C[CH-]CC[CH-]C1.[CH2-]C1C[CH-]CN(C(C)(C)C)C1.[CH2-]C1C[CH-]CN1C(C)(C)C.[CH2-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2].[V+2]
InChIInChI=1S/C14H26N2.2C12H23N.3C11H22N2.C11H21NO.3C11H21N.C10H19NO.4C10H19N.2C9H17N.4V/c1-13(2,3)16-7-6-14(10-16)8-11-4-5-12(9-14)15-11;1-12(2,3)13-8-10-5-4-6-11(7-10)9-13;1-11(2,3)13-9-7-12(8-10-13)5-4-6-12;1-11(2,3)13-7-6-9-4-5-10(8-13)12-9;1-11(2,3)13-7-9-5-4-6-10(8-13)12-9;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-6-11(7-2)8-12(9-13-11)10(3,4)5;1-10(2,3)12-8-4-5-11(9-12)6-7-11;1-10(2,3)12-8-7-11(9-12)5-4-6-11;1-11(2,3)12-9-5-4-6-10(12)8-7-9;1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-10(2,3)11-6-8-4-9(5-8)7-11;1-9(2,3)11-7-10(8-11)5-4-6-10;1-9-6-5-7-11(8-9)10(2,3)4;1-10(2,3)11-8-6-4-5-7-9-11;1-9(2,3)10-5-7-4-8(7)6-10;1-8-6-5-7-10(8)9(2,3)4;;;;/h11-12,15H,4-10H2,1-3H3;10-11H,4-9H2,1-3H3;4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;1-2,6-9H2,3-5H3;2*4-9H2,1-3H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;4-8H2,1-3H3;5,9H,1,6-8H2,2-4H3;6-7H,4-5,8-9H2,1-3H3;7-8H,4-6H2,1-3H3;5,8H,1,6-7H2,2-4H3;;;;/q;;;;;;-2;;;;;;;2*-2;;-2;4*+2
InChIKeyMBYRQLJPMKKUQU-UHFFFAOYSA-N
XLogP37.63
TPSA112.87 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds2
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003081.74
LogP ≤ 537.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159522364?
The IUPAC name of CID 159522364 (CID 159522364) is not available.
What is the SMILES notation for CID 159522364?
The canonical SMILES for CID 159522364 is CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CC2C1.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCCC(C1)N2.CC(C)(C)N1CC2CCCC(C2)C1.CC(C)(C)N1CCC2(CC3CCC(C2)N3)C1.CC(C)(C)N1CCC2(CCC2)C1.CC(C)(C)N1CCC2(CCC2)CC1.CC(C)(C)N1CCC2CCC(C1)N2.CC(C)(C)N1CCCC2(CC2)C1.CC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1C[CH-]CC[CH-]C1.[CH2-]C1C[CH-]CN(C(C)(C)C)C1.[CH2-]C1C[CH-]CN1C(C)(C)C.[CH2-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2].[V+2].
What is the InChIKey of CID 159522364?
The InChIKey is MBYRQLJPMKKUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2.2C12H23N.3C11H22N2.C11H21NO.3C11H21N.C10H19NO.4C10H19N.2C9H17N.4V/c1-13(2,3)16-7-6-14(10-16)8-11-4-5-12(9-14)15-11;1-12(2,3)13-8-10-5-4-6-11(7-10)9-13;1-11(2,3)13-9-7-12(8-10-13)5-4-6-12;1-11(2,3)13-7-6-9-4-5-10(8-13)12-9;1-11(2,3)13-7-9-5-4-6-10(8-13)12-9;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-6-11(7-2)8-12(9-13-11)10(3,4)5;1-10(2,3)12-8-4-5-11(9-12)6-7-11;1-10(2,3)12-8-7-11(9-12)5-4-6-11;1-11(2,3)12-9-5-4-6-10(12)8-7-9;1-10(2,3)11-6-8-4-5-9(7-11)12-8;1-10(2,3)11-6-8-4-9(5-8)7-11;1-9(2,3)11-7-10(8-11)5-4-6-10;1-9-6-5-7-11(8-9)10(2,3)4;1-10(2,3)11-8-6-4-5-7-9-11;1-9(2,3)10-5-7-4-8(7)6-10;1-8-6-5-7-10(8)9(2,3)4;;;;/h11-12,15H,4-10H2,1-3H3;10-11H,4-9H2,1-3H3;4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;1-2,6-9H2,3-5H3;2*4-9H2,1-3H3;9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;4-8H2,1-3H3;5,9H,1,6-8H2,2-4H3;6-7H,4-5,8-9H2,1-3H3;7-8H,4-6H2,1-3H3;5,8H,1,6-7H2,2-4H3;;;;/q;;;;;;-2;;;;;;;2*-2;;-2;4*+2.
What are the key properties of CID 159522364?
CID 159522364 has a molecular weight of 3081.74 g/mol, XLogP of 37.63, 2 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159522364 is sourced from PubChem (CID 159522364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).