5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide

C41H50N5O2+ — CID 24916864

IUPAC5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CC[NH+](Cc3ccccn3)CC2)nc1
InChIInChI=1S/C41H49N5O2/c1-2-3-5-10-32-14-21-39(43-29-32)41(48)46(38-22-27-44(28-23-38)31-37-11-6-7-24-42-37)30-33-12-15-34(16-13-33)35-17-19-36(20-18-35)40(47)45-25-8-4-9-26-45/h6-7,11-21,24,29,38H,2-5,8-10,22-23,25-28,30-31H2,1H3/p+1
InChIKeyRBZSSVVTHOATHE-UHFFFAOYSA-O
MW644.88 g/mol
LogP6.39
Rot. Bonds12

About 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide

5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide (PubChem CID 24916864) has the molecular formula C41H50N5O2+ and a molecular weight of 644.88 g/mol. Its IUPAC name is 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide
PubChem CID24916864
Molecular FormulaC41H50N5O2+
Molecular Weight644.88 g/mol
Exact Mass644.40
IUPAC Name5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CC[NH+](Cc3ccccn3)CC2)nc1
InChIInChI=1S/C41H49N5O2/c1-2-3-5-10-32-14-21-39(43-29-32)41(48)46(38-22-27-44(28-23-38)31-37-11-6-7-24-42-37)30-33-12-15-34(16-13-33)35-17-19-36(20-18-35)40(47)45-25-8-4-9-26-45/h6-7,11-21,24,29,38H,2-5,8-10,22-23,25-28,30-31H2,1H3/p+1
InChIKeyRBZSSVVTHOATHE-UHFFFAOYSA-O
XLogP6.39
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.88
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide (CID 24916864) is 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CC[NH+](Cc3ccccn3)CC2)nc1.
What is the InChIKey of 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide?
The InChIKey is RBZSSVVTHOATHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H49N5O2/c1-2-3-5-10-32-14-21-39(43-29-32)41(48)46(38-22-27-44(28-23-38)31-37-11-6-7-24-42-37)30-33-12-15-34(16-13-33)35-17-19-36(20-18-35)40(47)45-25-8-4-9-26-45/h6-7,11-21,24,29,38H,2-5,8-10,22-23,25-28,30-31H2,1H3/p+1.
What are the key properties of 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide?
5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide has a molecular weight of 644.88 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 24916864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).