1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine

C29H42N4 — CID 130374478

IUPAC1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine
SMILESC=C/C(C(=C)N(C)C(=C)N(C)C)=C(\C1=CC=CCC1C)N1CCNC(/C(C=C)=C/C=C\C)C1
InChIInChI=1S/C29H42N4/c1-10-13-17-25(11-2)28-21-33(20-19-30-28)29(27-18-15-14-16-22(27)4)26(12-3)23(5)32(9)24(6)31(7)8/h10-15,17-18,22,28,30H,2-3,5-6,16,19-21H2,1,4,7-9H3/b13-10-,25-17+,29-26-
InChIKeyFJTGWPVIQUFBDJ-HDQDYWKOSA-N
MW446.68 g/mol
LogP5.39
Rot. Bonds10

About 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine

1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine (PubChem CID 130374478) has the molecular formula C29H42N4 and a molecular weight of 446.68 g/mol. Its IUPAC name is 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine
PubChem CID130374478
Molecular FormulaC29H42N4
Molecular Weight446.68 g/mol
Exact Mass446.34
IUPAC Name1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine
SMILESC=C/C(C(=C)N(C)C(=C)N(C)C)=C(\C1=CC=CCC1C)N1CCNC(/C(C=C)=C/C=C\C)C1
InChIInChI=1S/C29H42N4/c1-10-13-17-25(11-2)28-21-33(20-19-30-28)29(27-18-15-14-16-22(27)4)26(12-3)23(5)32(9)24(6)31(7)8/h10-15,17-18,22,28,30H,2-3,5-6,16,19-21H2,1,4,7-9H3/b13-10-,25-17+,29-26-
InChIKeyFJTGWPVIQUFBDJ-HDQDYWKOSA-N
XLogP5.39
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine?
The IUPAC name of 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine (CID 130374478) is 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine?
The canonical SMILES for 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine is C=C/C(C(=C)N(C)C(=C)N(C)C)=C(\C1=CC=CCC1C)N1CCNC(/C(C=C)=C/C=C\C)C1.
What is the InChIKey of 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine?
The InChIKey is FJTGWPVIQUFBDJ-HDQDYWKOSA-N. The full InChI is InChI=1S/C29H42N4/c1-10-13-17-25(11-2)28-21-33(20-19-30-28)29(27-18-15-14-16-22(27)4)26(12-3)23(5)32(9)24(6)31(7)8/h10-15,17-18,22,28,30H,2-3,5-6,16,19-21H2,1,4,7-9H3/b13-10-,25-17+,29-26-.
What are the key properties of 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine?
1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine has a molecular weight of 446.68 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(3Z)-3-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-(6-methylcyclohexa-1,3-dien-1-yl)methylidene]penta-1,4-dien-2-yl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine is sourced from PubChem (CID 130374478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).