1-heptyl-1,4,8,11-tetrazacyclotetradecane

C17H38N4 — CID 101356970

IUPAC1-heptyl-1,4,8,11-tetrazacyclotetradecane
SMILESCCCCCCCN1CCCNCCNCCCNCC1
InChIInChI=1S/C17H38N4/c1-2-3-4-5-6-15-21-16-8-11-19-13-12-18-9-7-10-20-14-17-21/h18-20H,2-17H2,1H3
InChIKeyMAUQSHVWJONFKG-UHFFFAOYSA-N
MW298.52 g/mol
LogP1.82
Rot. Bonds6

About 1-heptyl-1,4,8,11-tetrazacyclotetradecane

1-heptyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 101356970) has the molecular formula C17H38N4 and a molecular weight of 298.52 g/mol. Its IUPAC name is 1-heptyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-heptyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID101356970
Molecular FormulaC17H38N4
Molecular Weight298.52 g/mol
Exact Mass298.31
IUPAC Name1-heptyl-1,4,8,11-tetrazacyclotetradecane
SMILESCCCCCCCN1CCCNCCNCCCNCC1
InChIInChI=1S/C17H38N4/c1-2-3-4-5-6-15-21-16-8-11-19-13-12-18-9-7-10-20-14-17-21/h18-20H,2-17H2,1H3
InChIKeyMAUQSHVWJONFKG-UHFFFAOYSA-N
XLogP1.82
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tricosylpiperazine
CID 130183651
1-butyl-1,4-diazepane;ethane
CID 168976024
ethane;1-octylpiperazine
CID 144711845
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
2-[4,8-bis(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;dodecakis(heptadecane);2-[4-(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;2-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanol;2-[4,8,11-tris(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol
CID 158360300
2-[4,8-bis(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;octakis(dodecane);2-[4-(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;2-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanol
CID 157087771
diazanium;1-docosylpiperazine;dibromide
CID 157305429
1-pentylpiperidine;pyrrolidine
CID 69027489
zinc;1-hexadecyl-1,4,7,10-tetrazacyclododecane;hydroxide;perchlorate
CID 11071941
N-pentyl-6-piperazin-1-ylhexan-1-amine
CID 54403619
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,4-diazepane
CID 104560345
1-(5-pyrrol-1-ylpentyl)-1,4,8,11-tetrazacyclotetradecane
CID 100948987

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-heptyl-1,4,8,11-tetrazacyclotetradecane (CID 101356970) is 1-heptyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-heptyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-heptyl-1,4,8,11-tetrazacyclotetradecane is CCCCCCCN1CCCNCCNCCCNCC1.
What is the InChIKey of 1-heptyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is MAUQSHVWJONFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4/c1-2-3-4-5-6-15-21-16-8-11-19-13-12-18-9-7-10-20-14-17-21/h18-20H,2-17H2,1H3.
What are the key properties of 1-heptyl-1,4,8,11-tetrazacyclotetradecane?
1-heptyl-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 298.52 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 101356970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).