[7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium

C28H41N2+ — CID 173495315

IUPAC[7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium
SMILESC=CC(C=CC(C)=CC1=CC(=CC2=CC=C(N(CC)CC)CC2)CC1)=[N+](CC)CC
InChIInChI=1S/C28H41N2/c1-7-27(29(8-2)9-3)17-12-23(6)20-25-13-14-26(22-25)21-24-15-18-28(19-16-24)30(10-4)11-5/h7,12,15,17-18,20-22H,1,8-11,13-14,16,19H2,2-6H3/q+1
InChIKeyIXMNFMXHCZDQIU-UHFFFAOYSA-N
MW405.65 g/mol
LogP6.76
Rot. Bonds10

About [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium

[7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium (PubChem CID 173495315) has the molecular formula C28H41N2+ and a molecular weight of 405.65 g/mol. Its IUPAC name is [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium
PubChem CID173495315
Molecular FormulaC28H41N2+
Molecular Weight405.65 g/mol
Exact Mass405.33
IUPAC Name[7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium
SMILESC=CC(C=CC(C)=CC1=CC(=CC2=CC=C(N(CC)CC)CC2)CC1)=[N+](CC)CC
InChIInChI=1S/C28H41N2/c1-7-27(29(8-2)9-3)17-12-23(6)20-25-13-14-26(22-25)21-24-15-18-28(19-16-24)30(10-4)11-5/h7,12,15,17-18,20-22H,1,8-11,13-14,16,19H2,2-6H3/q+1
InChIKeyIXMNFMXHCZDQIU-UHFFFAOYSA-N
XLogP6.76
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.65
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium?
The IUPAC name of [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium (CID 173495315) is [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium.
What is the SMILES notation for [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium?
The canonical SMILES for [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium is C=CC(C=CC(C)=CC1=CC(=CC2=CC=C(N(CC)CC)CC2)CC1)=[N+](CC)CC.
What is the InChIKey of [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium?
The InChIKey is IXMNFMXHCZDQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N2/c1-7-27(29(8-2)9-3)17-12-23(6)20-25-13-14-26(22-25)21-24-15-18-28(19-16-24)30(10-4)11-5/h7,12,15,17-18,20-22H,1,8-11,13-14,16,19H2,2-6H3/q+1.
What are the key properties of [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium?
[7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium has a molecular weight of 405.65 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[[4-(diethylamino)cyclohexa-1,3-dien-1-yl]methylidene]cyclopenten-1-yl]-6-methylhepta-1,4,6-trien-3-ylidene]-diethylazanium is sourced from PubChem (CID 173495315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).