CID 158455802

C212H425N25O2V5W — CID 158455802

IUPAC—
SMILESC.C.C.C.C.C.C.C.CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CC2C1.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCC1C2.CC(C)(C)N1CC2CCCC(C1)N2.CC(C)(C)N1CCC2(CC3CCC(C2)N3)C1.CC(C)(C)N1CCC2(CCCC2)C1.CC(C)(C)N1CCC2(CCNCC2)C1.CC(C)(C)N1CCC2(CNC2)C1.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-]C1([CH2-])CCN(C(C)(C)C)CC1.[CH2-]C1([CH2-])CN(C(C)(C)C)C1.[CH2-]C1CC([CH2-])CN(C(C)(C)C)C1.[CH2-]C1C[CH-]CN(C(C)(C)C)C1.[CH2-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2].[V+2].[V+2].[W+2]
InChIInChI=1S/C14H26N2.C12H24N2.C12H23N.3C11H22N2.C11H21NO.4C11H21N.C10H20N2.C10H19NO.4C10H19N.2C9H17N.8CH4.5V.W/c1-13(2,3)16-7-6-14(10-16)8-11-4-5-12(9-14)15-11;1-11(2,3)14-9-6-12(10-14)4-7-13-8-5-12;1-11(2,3)13-9-8-12(10-13)6-4-5-7-12;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;1-11(2,3)12-9-5-4-6-10(12)8-7-9;1-9-6-10(2)8-12(7-9)11(3,4)5;1-10(2,3)12-8-6-11(4,5)7-9-12;1-9(2,3)12-5-4-10(8-12)6-11-7-10;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;1-10(2,3)11-7-8-4-5-9(11)6-8;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(2,3)10-6-9(4,5)7-10;;;;;;;;;;;;;;/h11-12,15H,4-10H2,1-3H3;13H,4-10H2,1-3H3;4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;1-2,6-9H2,3-5H3;4-9H2,1-3H3;9-10H,4-8H2,1-3H3;9-10H,1-2,6-8H2,3-5H3;4-9H2,1-3H3;11H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;2*8-9H,4-7H2,1-3H3;5,9H,1,6-8H2,2-4H3;6-7H,4-5,8-9H2,1-3H3;7-8H,4-6H2,1-3H3;4-7H2,1-3H3;8*1H4;;;;;;/q;;;;;;-2;;;2*-2;;;;;2*-2;;-2;;;;;;;;;6*+2
InChIKeyHENYWDQVVXFUIB-UHFFFAOYSA-N
MW3795.46 g/mol
LogP44.87
Rot. Bonds2

About CID 158455802

CID 158455802 (PubChem CID 158455802) has the molecular formula C212H425N25O2V5W and a molecular weight of 3795.46 g/mol.

Molecular Properties

Compound NameCID 158455802
PubChem CID158455802
Molecular FormulaC212H425N25O2V5W
Molecular Weight3795.46 g/mol
Exact Mass3793.06
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CC2C1.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCC1C2.CC(C)(C)N1CC2CCCC(C1)N2.CC(C)(C)N1CCC2(CC3CCC(C2)N3)C1.CC(C)(C)N1CCC2(CCCC2)C1.CC(C)(C)N1CCC2(CCNCC2)C1.CC(C)(C)N1CCC2(CNC2)C1.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-]C1([CH2-])CCN(C(C)(C)C)CC1.[CH2-]C1([CH2-])CN(C(C)(C)C)C1.[CH2-]C1CC([CH2-])CN(C(C)(C)C)C1.[CH2-]C1C[CH-]CN(C(C)(C)C)C1.[CH2-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2].[V+2].[V+2].[W+2]
InChIInChI=1S/C14H26N2.C12H24N2.C12H23N.3C11H22N2.C11H21NO.4C11H21N.C10H20N2.C10H19NO.4C10H19N.2C9H17N.8CH4.5V.W/c1-13(2,3)16-7-6-14(10-16)8-11-4-5-12(9-14)15-11;1-11(2,3)14-9-6-12(10-14)4-7-13-8-5-12;1-11(2,3)13-9-8-12(10-13)6-4-5-7-12;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;1-11(2,3)12-9-5-4-6-10(12)8-7-9;1-9-6-10(2)8-12(7-9)11(3,4)5;1-10(2,3)12-8-6-11(4,5)7-9-12;1-9(2,3)12-5-4-10(8-12)6-11-7-10;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;1-10(2,3)11-7-8-4-5-9(11)6-8;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(2,3)10-6-9(4,5)7-10;;;;;;;;;;;;;;/h11-12,15H,4-10H2,1-3H3;13H,4-10H2,1-3H3;4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;1-2,6-9H2,3-5H3;4-9H2,1-3H3;9-10H,4-8H2,1-3H3;9-10H,1-2,6-8H2,3-5H3;4-9H2,1-3H3;11H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;2*8-9H,4-7H2,1-3H3;5,9H,1,6-8H2,2-4H3;6-7H,4-5,8-9H2,1-3H3;7-8H,4-6H2,1-3H3;4-7H2,1-3H3;8*1H4;;;;;;/q;;;;;;-2;;;2*-2;;;;;2*-2;;-2;;;;;;;;;6*+2
InChIKeyHENYWDQVVXFUIB-UHFFFAOYSA-N
XLogP44.87
TPSA143.41 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds2
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003795.46
LogP ≤ 544.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

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Frequently Asked Questions

What is the IUPAC name of CID 158455802?
The IUPAC name of CID 158455802 (CID 158455802) is not available.
What is the SMILES notation for CID 158455802?
The canonical SMILES for CID 158455802 is C.C.C.C.C.C.C.C.CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CC2CC2C1.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCC1C2.CC(C)(C)N1CC2CCCC(C1)N2.CC(C)(C)N1CCC2(CC3CCC(C2)N3)C1.CC(C)(C)N1CCC2(CCCC2)C1.CC(C)(C)N1CCC2(CCNCC2)C1.CC(C)(C)N1CCC2(CNC2)C1.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-]C1([CH2-])CCN(C(C)(C)C)CC1.[CH2-]C1([CH2-])CN(C(C)(C)C)C1.[CH2-]C1CC([CH2-])CN(C(C)(C)C)C1.[CH2-]C1C[CH-]CN(C(C)(C)C)C1.[CH2-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2].[V+2].[V+2].[W+2].
What is the InChIKey of CID 158455802?
The InChIKey is HENYWDQVVXFUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2.C12H24N2.C12H23N.3C11H22N2.C11H21NO.4C11H21N.C10H20N2.C10H19NO.4C10H19N.2C9H17N.8CH4.5V.W/c1-13(2,3)16-7-6-14(10-16)8-11-4-5-12(9-14)15-11;1-11(2,3)14-9-6-12(10-14)4-7-13-8-5-12;1-11(2,3)13-9-8-12(10-13)6-4-5-7-12;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;1-11(2,3)12-9-5-4-6-10(12)8-7-9;1-9-6-10(2)8-12(7-9)11(3,4)5;1-10(2,3)12-8-6-11(4,5)7-9-12;1-9(2,3)12-5-4-10(8-12)6-11-7-10;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;1-10(2,3)11-7-8-4-5-9(11)6-8;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(2,3)10-6-9(4,5)7-10;;;;;;;;;;;;;;/h11-12,15H,4-10H2,1-3H3;13H,4-10H2,1-3H3;4-10H2,1-3H3;2*9-10,12H,4-8H2,1-3H3;10H,4-9H2,1-3H3;1-2,6-9H2,3-5H3;4-9H2,1-3H3;9-10H,4-8H2,1-3H3;9-10H,1-2,6-8H2,3-5H3;4-9H2,1-3H3;11H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;2*8-9H,4-7H2,1-3H3;5,9H,1,6-8H2,2-4H3;6-7H,4-5,8-9H2,1-3H3;7-8H,4-6H2,1-3H3;4-7H2,1-3H3;8*1H4;;;;;;/q;;;;;;-2;;;2*-2;;;;;2*-2;;-2;;;;;;;;;6*+2.
What are the key properties of CID 158455802?
CID 158455802 has a molecular weight of 3795.46 g/mol, XLogP of 44.87, 2 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158455802 is sourced from PubChem (CID 158455802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).