2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide

C30H60N4O2+2 — CID 3576906

IUPAC2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide
SMILESCC(C)CCN(CCC(C)C)C(=O)C[N+]12CC[N+](CC(=O)N(CCC(C)C)CCC(C)C)(CC1)CC2
InChIInChI=1S/C30H60N4O2/c1-25(2)9-13-31(14-10-26(3)4)29(35)23-33-17-20-34(21-18-33,22-19-33)24-30(36)32(15-11-27(5)6)16-12-28(7)8/h25-28H,9-24H2,1-8H3/q+2
InChIKeyRNYLDDRTTCIBHA-UHFFFAOYSA-N
MW508.84 g/mol
LogP4.49
Rot. Bonds16

About 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide

2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide (PubChem CID 3576906) has the molecular formula C30H60N4O2+2 and a molecular weight of 508.84 g/mol. Its IUPAC name is 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide
PubChem CID3576906
Molecular FormulaC30H60N4O2+2
Molecular Weight508.84 g/mol
Exact Mass508.47
IUPAC Name2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide
SMILESCC(C)CCN(CCC(C)C)C(=O)C[N+]12CC[N+](CC(=O)N(CCC(C)C)CCC(C)C)(CC1)CC2
InChIInChI=1S/C30H60N4O2/c1-25(2)9-13-31(14-10-26(3)4)29(35)23-33-17-20-34(21-18-33,22-19-33)24-30(36)32(15-11-27(5)6)16-12-28(7)8/h25-28H,9-24H2,1-8H3/q+2
InChIKeyRNYLDDRTTCIBHA-UHFFFAOYSA-N
XLogP4.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.84
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide (CID 3576906) is 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide is CC(C)CCN(CCC(C)C)C(=O)C[N+]12CC[N+](CC(=O)N(CCC(C)C)CCC(C)C)(CC1)CC2.
What is the InChIKey of 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide?
The InChIKey is RNYLDDRTTCIBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N4O2/c1-25(2)9-13-31(14-10-26(3)4)29(35)23-33-17-20-34(21-18-33,22-19-33)24-30(36)32(15-11-27(5)6)16-12-28(7)8/h25-28H,9-24H2,1-8H3/q+2.
What are the key properties of 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide?
2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide has a molecular weight of 508.84 g/mol, XLogP of 4.49, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide is sourced from PubChem (CID 3576906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).