1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide

C22H33N6O+ — CID 101188105

IUPAC1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide
SMILESNC(=O)c1cccc[n+]1Cc1ccc(CN2CCNCCNCCNCC2)cc1
InChIInChI=1S/C22H32N6O/c23-22(29)21-3-1-2-14-28(21)18-20-6-4-19(5-7-20)17-27-15-12-25-10-8-24-9-11-26-13-16-27/h1-7,14,24-26H,8-13,15-18H2,(H-,23,29)/p+1
InChIKeyQPBLFPKMTOWQII-UHFFFAOYSA-O
MW397.55 g/mol
LogP-0.29
Rot. Bonds5

About 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide (PubChem CID 101188105) has the molecular formula C22H33N6O+ and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide
PubChem CID101188105
Molecular FormulaC22H33N6O+
Molecular Weight397.55 g/mol
Exact Mass397.27
IUPAC Name1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide
SMILESNC(=O)c1cccc[n+]1Cc1ccc(CN2CCNCCNCCNCC2)cc1
InChIInChI=1S/C22H32N6O/c23-22(29)21-3-1-2-14-28(21)18-20-6-4-19(5-7-20)17-27-15-12-25-10-8-24-9-11-26-13-16-27/h1-7,14,24-26H,8-13,15-18H2,(H-,23,29)/p+1
InChIKeyQPBLFPKMTOWQII-UHFFFAOYSA-O
XLogP-0.29
TPSA86.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;1-benzylpiperazine
CID 174866973
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CID 165144357
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CID 155402904
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid
CID 117413227
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide (CID 101188105) is 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide is NC(=O)c1cccc[n+]1Cc1ccc(CN2CCNCCNCCNCC2)cc1.
What is the InChIKey of 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide?
The InChIKey is QPBLFPKMTOWQII-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N6O/c23-22(29)21-3-1-2-14-28(21)18-20-6-4-19(5-7-20)17-27-15-12-25-10-8-24-9-11-26-13-16-27/h1-7,14,24-26H,8-13,15-18H2,(H-,23,29)/p+1.
What are the key properties of 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide?
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide has a molecular weight of 397.55 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 101188105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).