(2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine

C13H20N2S2 — CID 167138366

IUPAC(2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine
SMILESC=C/C=C(SSC(/C=C\C)=C(/C)N)\C(N)=C/C
InChIInChI=1S/C13H20N2S2/c1-5-8-12(10(4)14)16-17-13(9-6-2)11(15)7-3/h5-9H,2,14-15H2,1,3-4H3/b8-5-,11-7+,12-10-,13-9+
InChIKeyDLBGCPRSAQFHKS-KZBCSGDYSA-N
MW268.45 g/mol
LogP4.07
Rot. Bonds6

About (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine

(2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine (PubChem CID 167138366) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine
PubChem CID167138366
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name(2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine
SMILESC=C/C=C(SSC(/C=C\C)=C(/C)N)\C(N)=C/C
InChIInChI=1S/C13H20N2S2/c1-5-8-12(10(4)14)16-17-13(9-6-2)11(15)7-3/h5-9H,2,14-15H2,1,3-4H3/b8-5-,11-7+,12-10-,13-9+
InChIKeyDLBGCPRSAQFHKS-KZBCSGDYSA-N
XLogP4.07
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine with MolForge

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Related Compounds

S-[(3E,5E)-5-aminohepta-1,3,5-trien-4-yl]thiohydroxylamine
CID 143851361
(3Z,5Z)-hepta-1,3,5-trien-4-amine
CID 171106725
N,N-dimethylmethanamine;(3E,5Z)-hepta-1,3,5-trien-4-amine
CID 144734718
(2E,4E)-4-bromohepta-2,4,6-trien-3-amine
CID 135198890
(1Z,3Z)-2-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine
CID 88576528
ethane;(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine
CID 142253668
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
(3E,5E,7E)-4,5,6-trimethylnona-1,3,5,7-tetraene
CID 21336128
(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene
CID 144800259
methyl thiohypofluorite;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 142138800
ethane;[(3E,5Z)-hepta-1,3,5-trien-4-yl]hydrazine
CID 142089617
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine (CID 167138366) is (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine is C=C/C=C(SSC(/C=C\C)=C(/C)N)\C(N)=C/C.
What is the InChIKey of (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine?
The InChIKey is DLBGCPRSAQFHKS-KZBCSGDYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-5-8-12(10(4)14)16-17-13(9-6-2)11(15)7-3/h5-9H,2,14-15H2,1,3-4H3/b8-5-,11-7+,12-10-,13-9+.
What are the key properties of (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine?
(2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine has a molecular weight of 268.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]disulfanyl]hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 167138366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).