3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide

C30H30N6O2 — CID 88595214

IUPAC3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide
SMILESC=CCN(CC=C)C(=O)CCc1cc(=C(C#N)C#N)c(CCC(=O)N(CC=C)CC=C)cc1=C(C#N)C#N
InChIInChI=1S/C30H30N6O2/c1-5-13-35(14-6-2)29(37)11-9-23-17-28(26(21-33)22-34)24(18-27(23)25(19-31)20-32)10-12-30(38)36(15-7-3)16-8-4/h5-8,17-18H,1-4,9-16H2
InChIKeyPTSRCDKVJOHGEB-UHFFFAOYSA-N
MW506.61 g/mol
LogP2.35
Rot. Bonds14

About 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide

3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide (PubChem CID 88595214) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide.

Molecular Properties

Compound Name3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide
PubChem CID88595214
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide
SMILESC=CCN(CC=C)C(=O)CCc1cc(=C(C#N)C#N)c(CCC(=O)N(CC=C)CC=C)cc1=C(C#N)C#N
InChIInChI=1S/C30H30N6O2/c1-5-13-35(14-6-2)29(37)11-9-23-17-28(26(21-33)22-34)24(18-27(23)25(19-31)20-32)10-12-30(38)36(15-7-3)16-8-4/h5-8,17-18H,1-4,9-16H2
InChIKeyPTSRCDKVJOHGEB-UHFFFAOYSA-N
XLogP2.35
TPSA135.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide?
The IUPAC name of 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide (CID 88595214) is 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide.
What is the SMILES notation for 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide?
The canonical SMILES for 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide is C=CCN(CC=C)C(=O)CCc1cc(=C(C#N)C#N)c(CCC(=O)N(CC=C)CC=C)cc1=C(C#N)C#N.
What is the InChIKey of 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide?
The InChIKey is PTSRCDKVJOHGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-5-13-35(14-6-2)29(37)11-9-23-17-28(26(21-33)22-34)24(18-27(23)25(19-31)20-32)10-12-30(38)36(15-7-3)16-8-4/h5-8,17-18H,1-4,9-16H2.
What are the key properties of 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide?
3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide has a molecular weight of 506.61 g/mol, XLogP of 2.35, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide is sourced from PubChem (CID 88595214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).