1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane

C20H35N3 — CID 142177923

IUPAC1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane
SMILESC=C/C=C(\C=C/C)CN1CCCN(C)CC(=C)CN(C)CCC1
InChIInChI=1S/C20H35N3/c1-6-10-20(11-7-2)18-23-14-8-12-21(4)16-19(3)17-22(5)13-9-15-23/h6-7,10-11H,1,3,8-9,12-18H2,2,4-5H3/b11-7-,20-10+
InChIKeyZEJIBABKRBVWKZ-KBNINJOHSA-N
MW317.52 g/mol
LogP3.19
Rot. Bonds4

About 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane

1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane (PubChem CID 142177923) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane
PubChem CID142177923
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane
SMILESC=C/C=C(\C=C/C)CN1CCCN(C)CC(=C)CN(C)CCC1
InChIInChI=1S/C20H35N3/c1-6-10-20(11-7-2)18-23-14-8-12-21(4)16-19(3)17-22(5)13-9-15-23/h6-7,10-11H,1,3,8-9,12-18H2,2,4-5H3/b11-7-,20-10+
InChIKeyZEJIBABKRBVWKZ-KBNINJOHSA-N
XLogP3.19
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-Diethylaminomethylphenyllithium
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tris(N,N-dimethyl-1-phenylmethanamine);erbium(3+)
CID 21399663
(2E,3Z)-2-ethylidene-N-(2-fluoroethyl)-N,5-dimethylhexa-3,5-dien-1-amine
CID 155197917
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CID 10893114
tris(N,N-dimethyl-1-phenylmethanamine);lutetium(3+)
CID 134898671
tris(N,N-dimethyl-1-phenylmethanamine);ytterbium(3+)
CID 134902787
dilithium bis(N-[[3-(diethylaminomethyl)benzene-2-id-1-yl]methyl]-N-ethylethanamine)
CID 135049308
dilithium bis(N-[[3-(diethylaminomethyl)benzene-2-id-1-yl]methyl]-N-ethylethanamine)
CID 176440301
1,3,5-Cycloheptatriene, 2,4-bis(diethylaminomethyl)-7,7-dimethyl-
CID 559793

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane?
The IUPAC name of 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane (CID 142177923) is 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane.
What is the SMILES notation for 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane?
The canonical SMILES for 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane is C=C/C=C(\C=C/C)CN1CCCN(C)CC(=C)CN(C)CCC1.
What is the InChIKey of 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane?
The InChIKey is ZEJIBABKRBVWKZ-KBNINJOHSA-N. The full InChI is InChI=1S/C20H35N3/c1-6-10-20(11-7-2)18-23-14-8-12-21(4)16-19(3)17-22(5)13-9-15-23/h6-7,10-11H,1,3,8-9,12-18H2,2,4-5H3/b11-7-,20-10+.
What are the key properties of 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane?
1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane has a molecular weight of 317.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane is sourced from PubChem (CID 142177923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).