1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine

C22H34N2 — CID 126606230

IUPAC1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine
SMILESCCC=CCC1CC=CC=C1N(C)C(NC1=CC=CCC1)C(C)C
InChIInChI=1S/C22H34N2/c1-5-6-8-13-19-14-11-12-17-21(19)24(4)22(18(2)3)23-20-15-9-7-10-16-20/h6-9,11-12,15,17-19,22-23H,5,10,13-14,16H2,1-4H3
InChIKeyFTALJVBXLZUDTB-UHFFFAOYSA-N
MW326.53 g/mol
LogP5.54
Rot. Bonds8

About 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine

1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine (PubChem CID 126606230) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine.

Molecular Properties

Compound Name1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine
PubChem CID126606230
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine
SMILESCCC=CCC1CC=CC=C1N(C)C(NC1=CC=CCC1)C(C)C
InChIInChI=1S/C22H34N2/c1-5-6-8-13-19-14-11-12-17-21(19)24(4)22(18(2)3)23-20-15-9-7-10-16-20/h6-9,11-12,15,17-19,22-23H,5,10,13-14,16H2,1-4H3
InChIKeyFTALJVBXLZUDTB-UHFFFAOYSA-N
XLogP5.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine?
The IUPAC name of 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine (CID 126606230) is 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine.
What is the SMILES notation for 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine?
The canonical SMILES for 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine is CCC=CCC1CC=CC=C1N(C)C(NC1=CC=CCC1)C(C)C.
What is the InChIKey of 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine?
The InChIKey is FTALJVBXLZUDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2/c1-5-6-8-13-19-14-11-12-17-21(19)24(4)22(18(2)3)23-20-15-9-7-10-16-20/h6-9,11-12,15,17-19,22-23H,5,10,13-14,16H2,1-4H3.
What are the key properties of 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine?
1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine has a molecular weight of 326.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-1,3-dien-1-yl-1-N',2-dimethyl-1-N'-(6-pent-2-enylcyclohexa-1,3-dien-1-yl)propane-1,1-diamine is sourced from PubChem (CID 126606230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).