4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol

C22H46N4O — CID 138700581

IUPAC4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol
SMILESC=C(CCCCCCC)CC(CO)N1CCCNCCNCCCNCC1
InChIInChI=1S/C22H46N4O/c1-3-4-5-6-7-10-21(2)19-22(20-27)26-17-9-13-24-15-14-23-11-8-12-25-16-18-26/h22-25,27H,2-20H2,1H3
InChIKeySNROHMACJDMUJK-UHFFFAOYSA-N
MW382.64 g/mol
LogP2.52
Rot. Bonds10

About 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol

4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol (PubChem CID 138700581) has the molecular formula C22H46N4O and a molecular weight of 382.64 g/mol. Its IUPAC name is 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol.

Molecular Properties

Compound Name4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol
PubChem CID138700581
Molecular FormulaC22H46N4O
Molecular Weight382.64 g/mol
Exact Mass382.37
IUPAC Name4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol
SMILESC=C(CCCCCCC)CC(CO)N1CCCNCCNCCCNCC1
InChIInChI=1S/C22H46N4O/c1-3-4-5-6-7-10-21(2)19-22(20-27)26-17-9-13-24-15-14-23-11-8-12-25-16-18-26/h22-25,27H,2-20H2,1H3
InChIKeySNROHMACJDMUJK-UHFFFAOYSA-N
XLogP2.52
TPSA59.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol?
The IUPAC name of 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol (CID 138700581) is 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol.
What is the SMILES notation for 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol?
The canonical SMILES for 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol is C=C(CCCCCCC)CC(CO)N1CCCNCCNCCCNCC1.
What is the InChIKey of 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol?
The InChIKey is SNROHMACJDMUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4O/c1-3-4-5-6-7-10-21(2)19-22(20-27)26-17-9-13-24-15-14-23-11-8-12-25-16-18-26/h22-25,27H,2-20H2,1H3.
What are the key properties of 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol?
4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol has a molecular weight of 382.64 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2-(1,4,8,11-tetrazacyclotetradec-1-yl)undecan-1-ol is sourced from PubChem (CID 138700581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).