1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one

C41H73N4O2+ — CID 91264779

IUPAC1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one
SMILESC=CC(C)(C)CC(N1CCCCCC1=O)C(C)(C)C(C)(C)CC(N1CCCC1=O)C(C)(C)C(C)(C)CC(n1cc[n+](C)c1)C(C)(C)C
InChIInChI=1S/C41H73N4O2/c1-16-37(5,6)27-32(44-23-19-17-18-21-34(44)46)40(11,12)39(9,10)29-33(45-24-20-22-35(45)47)41(13,14)38(7,8)28-31(36(2,3)4)43-26-25-42(15)30-43/h16,25-26,30-33H,1,17-24,27-29H2,2-15H3/q+1
InChIKeyXVSCGONNMARQAZ-UHFFFAOYSA-N
MW654.06 g/mol
LogP9.15
Rot. Bonds14

About 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one

1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one (PubChem CID 91264779) has the molecular formula C41H73N4O2+ and a molecular weight of 654.06 g/mol. Its IUPAC name is 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one.

Molecular Properties

Compound Name1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one
PubChem CID91264779
Molecular FormulaC41H73N4O2+
Molecular Weight654.06 g/mol
Exact Mass653.57
IUPAC Name1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one
SMILESC=CC(C)(C)CC(N1CCCCCC1=O)C(C)(C)C(C)(C)CC(N1CCCC1=O)C(C)(C)C(C)(C)CC(n1cc[n+](C)c1)C(C)(C)C
InChIInChI=1S/C41H73N4O2/c1-16-37(5,6)27-32(44-23-19-17-18-21-34(44)46)40(11,12)39(9,10)29-33(45-24-20-22-35(45)47)41(13,14)38(7,8)28-31(36(2,3)4)43-26-25-42(15)30-43/h16,25-26,30-33H,1,17-24,27-29H2,2-15H3/q+1
InChIKeyXVSCGONNMARQAZ-UHFFFAOYSA-N
XLogP9.15
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.06
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one?
The IUPAC name of 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one (CID 91264779) is 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one.
What is the SMILES notation for 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one?
The canonical SMILES for 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one is C=CC(C)(C)CC(N1CCCCCC1=O)C(C)(C)C(C)(C)CC(N1CCCC1=O)C(C)(C)C(C)(C)CC(n1cc[n+](C)c1)C(C)(C)C.
What is the InChIKey of 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one?
The InChIKey is XVSCGONNMARQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73N4O2/c1-16-37(5,6)27-32(44-23-19-17-18-21-34(44)46)40(11,12)39(9,10)29-33(45-24-20-22-35(45)47)41(13,14)38(7,8)28-31(36(2,3)4)43-26-25-42(15)30-43/h16,25-26,30-33H,1,17-24,27-29H2,2-15H3/q+1.
What are the key properties of 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one?
1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one has a molecular weight of 654.06 g/mol, XLogP of 9.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,6,6,7,7,10,10,11,11,14,14-dodecamethyl-13-(3-methylimidazol-3-ium-1-yl)-9-(2-oxopyrrolidin-1-yl)pentadec-1-en-5-yl]azepan-2-one is sourced from PubChem (CID 91264779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).