2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide

C37H76N2O — CID 162302054

IUPAC2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide
SMILES[3H]C(CC(C)CC(CC(C)CC(C)CC)NC(=O)CC)C(C)C.[H]/N=C(/CC(C)CC(C)CC)CC(C)CC([3H])C(C)C
InChIInChI=1S/C20H41NO.C17H35N/c1-8-16(5)12-18(7)14-19(21-20(22)9-2)13-17(6)11-10-15(3)4;1-7-14(4)10-16(6)12-17(18)11-15(5)9-8-13(2)3/h15-19H,8-14H2,1-7H3,(H,21,22);13-16,18H,7-12H2,1-6H3/b;18-17+/i10T;8T
InChIKeyUYDIRVAVLLBTKK-LFDWVXPNSA-N
MW569.04 g/mol
LogP11.74
Rot. Bonds22

About 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide

2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide (PubChem CID 162302054) has the molecular formula C37H76N2O and a molecular weight of 569.04 g/mol. Its IUPAC name is 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide.

Molecular Properties

Compound Name2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide
PubChem CID162302054
Molecular FormulaC37H76N2O
Molecular Weight569.04 g/mol
Exact Mass568.61
IUPAC Name2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide
SMILES[3H]C(CC(C)CC(CC(C)CC(C)CC)NC(=O)CC)C(C)C.[H]/N=C(/CC(C)CC(C)CC)CC(C)CC([3H])C(C)C
InChIInChI=1S/C20H41NO.C17H35N/c1-8-16(5)12-18(7)14-19(21-20(22)9-2)13-17(6)11-10-15(3)4;1-7-14(4)10-16(6)12-17(18)11-15(5)9-8-13(2)3/h15-19H,8-14H2,1-7H3,(H,21,22);13-16,18H,7-12H2,1-6H3/b;18-17+/i10T;8T
InChIKeyUYDIRVAVLLBTKK-LFDWVXPNSA-N
XLogP11.74
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide?
The IUPAC name of 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide (CID 162302054) is 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide.
What is the SMILES notation for 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide?
The canonical SMILES for 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide is [3H]C(CC(C)CC(CC(C)CC(C)CC)NC(=O)CC)C(C)C.[H]/N=C(/CC(C)CC(C)CC)CC(C)CC([3H])C(C)C.
What is the InChIKey of 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide?
The InChIKey is UYDIRVAVLLBTKK-LFDWVXPNSA-N. The full InChI is InChI=1S/C20H41NO.C17H35N/c1-8-16(5)12-18(7)14-19(21-20(22)9-2)13-17(6)11-10-15(3)4;1-7-14(4)10-16(6)12-17(18)11-15(5)9-8-13(2)3/h15-19H,8-14H2,1-7H3,(H,21,22);13-16,18H,7-12H2,1-6H3/b;18-17+/i10T;8T.
What are the key properties of 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide?
2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide has a molecular weight of 569.04 g/mol, XLogP of 11.74, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9,11-tetramethyl-3-tritiotridecan-7-imine;N-(2,5,9,11-tetramethyl-3-tritiotridecan-7-yl)propanamide is sourced from PubChem (CID 162302054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).