1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane

C19H37N5 — CID 100948987

IUPAC1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane
SMILESc1ccn(CCCCCN2CCCNCCNCCCNCC2)c1
InChIInChI=1S/C19H37N5/c1(2-14-23-16-4-5-17-23)3-15-24-18-7-10-21-12-11-20-8-6-9-22-13-19-24/h4-5,16-17,20-22H,1-3,6-15,18-19H2
InChIKeyYYZIQZVMSRSPCJ-UHFFFAOYSA-N
MW335.54 g/mol
LogP1.52
Rot. Bonds6

About 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane

1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 100948987) has the molecular formula C19H37N5 and a molecular weight of 335.54 g/mol. Its IUPAC name is 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID100948987
Molecular FormulaC19H37N5
Molecular Weight335.54 g/mol
Exact Mass335.30
IUPAC Name1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane
SMILESc1ccn(CCCCCN2CCCNCCNCCCNCC2)c1
InChIInChI=1S/C19H37N5/c1(2-14-23-16-4-5-17-23)3-15-24-18-7-10-21-12-11-20-8-6-9-22-13-19-24/h4-5,16-17,20-22H,1-3,6-15,18-19H2
InChIKeyYYZIQZVMSRSPCJ-UHFFFAOYSA-N
XLogP1.52
TPSA44.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970
3-(1,4,8-triazacycloundec-1-yl)propan-1-amine
CID 142128574
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
8-(1,4-diazepan-1-yl)octan-2-one
CID 18958812
1-butyl-1,4-diazepane;ethane
CID 168976024
1-(3-chloropropyl)-1,4-diazepane;dihydrochloride
CID 44784791
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
1-(5-pyridin-4-ylpentyl)-1,4-diazepane
CID 18958792
N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine
CID 24905558
octakis(hexadecane);2-[1-(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol;2-[4-(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-1-yl]ethanol;2-[12-(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol;2-(1,4,8,12-tetrazacyclopentadec-1-yl)ethanol;2-(1,4,8,12-tetrazacyclopentadec-8-yl)ethanol
CID 159348371

Frequently Asked Questions

What is the IUPAC name of 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane (CID 100948987) is 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane is c1ccn(CCCCCN2CCCNCCNCCCNCC2)c1.
What is the InChIKey of 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is YYZIQZVMSRSPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5/c1(2-14-23-16-4-5-17-23)3-15-24-18-7-10-21-12-11-20-8-6-9-22-13-19-24/h4-5,16-17,20-22H,1-3,6-15,18-19H2.
What are the key properties of 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane?
1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 335.54 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 100948987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).