7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine

C28H46N2 — CID 123425508

IUPAC7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine
SMILESC=C(C=CC1=CCC=C(C)C(CN(CC)CCCCCCCC2CC2)=C1)N(C)CC
InChIInChI=1S/C28H46N2/c1-6-29(5)25(4)17-18-27-16-13-14-24(3)28(22-27)23-30(7-2)21-12-10-8-9-11-15-26-19-20-26/h14,16-18,22,26H,4,6-13,15,19-21,23H2,1-3,5H3
InChIKeyDLCLPTLOWFMODW-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.28
Rot. Bonds15

About 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine

7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine (PubChem CID 123425508) has the molecular formula C28H46N2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine.

Molecular Properties

Compound Name7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine
PubChem CID123425508
Molecular FormulaC28H46N2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine
SMILESC=C(C=CC1=CCC=C(C)C(CN(CC)CCCCCCCC2CC2)=C1)N(C)CC
InChIInChI=1S/C28H46N2/c1-6-29(5)25(4)17-18-27-16-13-14-24(3)28(22-27)23-30(7-2)21-12-10-8-9-11-15-26-19-20-26/h14,16-18,22,26H,4,6-13,15,19-21,23H2,1-3,5H3
InChIKeyDLCLPTLOWFMODW-UHFFFAOYSA-N
XLogP7.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
N-[[2-(2,4-dimethylcyclohex-3-en-1-yl)cyclopropyl]methyl]-N-prop-2-enylprop-1-en-2-amine
CID 68302339
4-methyl-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]-N-prop-2-enylpenta-1,3-dien-2-amine
CID 88928101
(3E)-N-butyl-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]penta-1,3-dien-2-amine
CID 88928204
(3E)-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88928205
4-Butyl-1-(4-ethyl-5-methylhexa-1,3,5-trien-3-yl)azepane
CID 90740726
N-(1-cycloheptylethenyl)-N,4,7-trimethylocta-4,6-dien-1-amine
CID 90885755
2-But-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane
CID 123212603
Dimethyl-[2-[methyl(3-methylidenehexa-1,4-dien-2-yl)amino]ethyl]-(2-propan-2-ylhexyl)azanium
CID 123528720
1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole
CID 123587860
1,7-Dimethyl-2,3,4,5,6,7-hexahydrocyclohepta[b]pyridine
CID 123927490
(4Z,6Z)-1-ethyl-2-[(3S)-3-(4-methylcyclohepta-2,4,6-trien-1-yl)pentyl]-8-methylidene-2,3-dihydroazocine
CID 126552132

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine?
The IUPAC name of 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine (CID 123425508) is 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine.
What is the SMILES notation for 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine?
The canonical SMILES for 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine is C=C(C=CC1=CCC=C(C)C(CN(CC)CCCCCCCC2CC2)=C1)N(C)CC.
What is the InChIKey of 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine?
The InChIKey is DLCLPTLOWFMODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2/c1-6-29(5)25(4)17-18-27-16-13-14-24(3)28(22-27)23-30(7-2)21-12-10-8-9-11-15-26-19-20-26/h14,16-18,22,26H,4,6-13,15,19-21,23H2,1-3,5H3.
What are the key properties of 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine?
7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine has a molecular weight of 410.69 g/mol, XLogP of 7.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-N-ethyl-N-[[3-[3-[ethyl(methyl)amino]buta-1,3-dienyl]-7-methylcyclohepta-1,3,6-trien-1-yl]methyl]heptan-1-amine is sourced from PubChem (CID 123425508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).