CID 161034534

C184H353N21O2V3 — CID 161034534

IUPAC—
SMILESCC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2CC(C2)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-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2]
InChIInChI=1S/C14H26N2.2C12H23N.3C11H22N2.C11H21NO.3C11H21N.C10H19NO.5C10H19N.C9H17N.3V/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;2*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;;;/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;2*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;;;/q;;;;;;-2;;;;;;;;2*-2;;3*+2
InChIKeyUABPOVSBSIXZJA-UHFFFAOYSA-N
MW3044.82 g/mol
LogP37.86
Rot. Bonds2

About CID 161034534

CID 161034534 (PubChem CID 161034534) has the molecular formula C184H353N21O2V3 and a molecular weight of 3044.82 g/mol.

Molecular Properties

Compound NameCID 161034534
PubChem CID161034534
Molecular FormulaC184H353N21O2V3
Molecular Weight3044.82 g/mol
Exact Mass3042.65
IUPAC Name—
SMILESCC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2CC(C2)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-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2]
InChIInChI=1S/C14H26N2.2C12H23N.3C11H22N2.C11H21NO.3C11H21N.C10H19NO.5C10H19N.C9H17N.3V/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;2*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;;;/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;2*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;;;/q;;;;;;-2;;;;;;;;2*-2;;3*+2
InChIKeyUABPOVSBSIXZJA-UHFFFAOYSA-N
XLogP37.86
TPSA112.87 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds2
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003044.82
LogP ≤ 537.86
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 161034534?
The IUPAC name of CID 161034534 (CID 161034534) is not available.
What is the SMILES notation for CID 161034534?
The canonical SMILES for CID 161034534 is CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CC2CC(C2)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-]CC1(C[CH2-])CN(C(C)(C)C)CO1.[V+2].[V+2].[V+2].
What is the InChIKey of CID 161034534?
The InChIKey is UABPOVSBSIXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2.2C12H23N.3C11H22N2.C11H21NO.3C11H21N.C10H19NO.5C10H19N.C9H17N.3V/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;2*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;;;/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;2*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;;;/q;;;;;;-2;;;;;;;;2*-2;;3*+2.
What are the key properties of CID 161034534?
CID 161034534 has a molecular weight of 3044.82 g/mol, XLogP of 37.86, 2 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161034534 is sourced from PubChem (CID 161034534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).