CID 160586855

C157H302N18O2V4 — CID 160586855

About CID 160586855

CID 160586855 (PubChem CID 160586855) has the molecular formula C157H302N18O2V4 and a molecular weight of 2678.04 g/mol.

Molecular Properties

• Compound Name: CID 160586855
• PubChem CID: 160586855
• Molecular Formula: C157H302N18O2V4
• Molecular Weight: 2678.04 g/mol
• Exact Mass: 2676.18
• IUPAC Name: —
• SMILES: 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)N1CC2CCC1C2.CC(C)(C)N1CC2CCCC(C1)N2.CC(C)(C)N1CCC2(CCC2)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-]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]
• InChI: InChI=1S/3C11H22N2.C11H21NO.4C11H21N.C10H19NO.5C10H19N.C9H17N.4V/c1-11(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)12-8-6-11(4,5)7-9-12;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(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;;;;/h2*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;4-9H2,1-3H3;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*-2;;4*+2
• InChIKey: RCMSSDDNFXRRKS-UHFFFAOYSA-N
• XLogP: 32.18
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2678.04
LogP ≤ 5	32.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160586855?

The IUPAC name of CID 160586855 (CID 160586855) is not available.

What is the SMILES notation for CID 160586855?

The canonical SMILES for CID 160586855 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)N1CC2CCC1C2.CC(C)(C)N1CC2CCCC(C1)N2.CC(C)(C)N1CCC2(CCC2)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-]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].

What is the InChIKey of CID 160586855?

The InChIKey is RCMSSDDNFXRRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H22N2.C11H21NO.4C11H21N.C10H19NO.5C10H19N.C9H17N.4V/c1-11(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)12-8-6-11(4,5)7-9-12;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(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;;;;/h2*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;4-9H2,1-3H3;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*-2;;4*+2.

What are the key properties of CID 160586855?

CID 160586855 has a molecular weight of 2678.04 g/mol, XLogP of 32.18, 2 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160586855 is sourced from PubChem (CID 160586855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).