(E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine

C24H37N3S — CID 155374011

IUPAC(E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine
SMILESC=CN(CC1=CC=C(CC2CCNC2)CC1)C(C)/C=C/S/C=C\C(=C)N(C)C
InChIInChI=1S/C24H37N3S/c1-6-27(21(3)13-16-28-15-12-20(2)26(4)5)19-23-9-7-22(8-10-23)17-24-11-14-25-18-24/h6-7,9,12-13,15-16,21,24-25H,1-2,8,10-11,14,17-19H2,3-5H3/b15-12-,16-13+
InChIKeySLZYBDZLKBNOJA-RHDGPOJRSA-N
MW399.65 g/mol
LogP5.30
Rot. Bonds11

About (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine

(E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine (PubChem CID 155374011) has the molecular formula C24H37N3S and a molecular weight of 399.65 g/mol. Its IUPAC name is (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine
PubChem CID155374011
Molecular FormulaC24H37N3S
Molecular Weight399.65 g/mol
Exact Mass399.27
IUPAC Name(E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine
SMILESC=CN(CC1=CC=C(CC2CCNC2)CC1)C(C)/C=C/S/C=C\C(=C)N(C)C
InChIInChI=1S/C24H37N3S/c1-6-27(21(3)13-16-28-15-12-20(2)26(4)5)19-23-9-7-22(8-10-23)17-24-11-14-25-18-24/h6-7,9,12-13,15-16,21,24-25H,1-2,8,10-11,14,17-19H2,3-5H3/b15-12-,16-13+
InChIKeySLZYBDZLKBNOJA-RHDGPOJRSA-N
XLogP5.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.65
LogP ≤ 55.30
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 (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine?
The IUPAC name of (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine (CID 155374011) is (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine.
What is the SMILES notation for (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine?
The canonical SMILES for (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine is C=CN(CC1=CC=C(CC2CCNC2)CC1)C(C)/C=C/S/C=C\C(=C)N(C)C.
What is the InChIKey of (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine?
The InChIKey is SLZYBDZLKBNOJA-RHDGPOJRSA-N. The full InChI is InChI=1S/C24H37N3S/c1-6-27(21(3)13-16-28-15-12-20(2)26(4)5)19-23-9-7-22(8-10-23)17-24-11-14-25-18-24/h6-7,9,12-13,15-16,21,24-25H,1-2,8,10-11,14,17-19H2,3-5H3/b15-12-,16-13+.
What are the key properties of (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine?
(E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine has a molecular weight of 399.65 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1Z)-3-(dimethylamino)buta-1,3-dienyl]sulfanyl-N-ethenyl-N-[[4-(pyrrolidin-3-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]but-3-en-2-amine is sourced from PubChem (CID 155374011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).