N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine

C26H36N2S — CID 142851764

IUPACN-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine
SMILESCCNC1=C(SC/C=C/C=C/C=C2/N(C)C3=C(C=CCC3)C2(C)C)CCCC=C1
InChIInChI=1S/C26H36N2S/c1-5-27-22-16-9-8-10-18-24(22)29-20-14-7-6-11-19-25-26(2,3)21-15-12-13-17-23(21)28(25)4/h6-7,9,11-12,14-16,19,27H,5,8,10,13,17-18,20H2,1-4H3/b11-6+,14-7+,25-19+
InChIKeyDQEKXGBICRZAII-CBKLNMMKSA-N
MW408.66 g/mol
LogP6.85
Rot. Bonds7

About N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine

N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine (PubChem CID 142851764) has the molecular formula C26H36N2S and a molecular weight of 408.66 g/mol. Its IUPAC name is N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine
PubChem CID142851764
Molecular FormulaC26H36N2S
Molecular Weight408.66 g/mol
Exact Mass408.26
IUPAC NameN-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine
SMILESCCNC1=C(SC/C=C/C=C/C=C2/N(C)C3=C(C=CCC3)C2(C)C)CCCC=C1
InChIInChI=1S/C26H36N2S/c1-5-27-22-16-9-8-10-18-24(22)29-20-14-7-6-11-19-25-26(2,3)21-15-12-13-17-23(21)28(25)4/h6-7,9,11-12,14-16,19,27H,5,8,10,13,17-18,20H2,1-4H3/b11-6+,14-7+,25-19+
InChIKeyDQEKXGBICRZAII-CBKLNMMKSA-N
XLogP6.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine?
The IUPAC name of N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine (CID 142851764) is N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine.
What is the SMILES notation for N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine?
The canonical SMILES for N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine is CCNC1=C(SC/C=C/C=C/C=C2/N(C)C3=C(C=CCC3)C2(C)C)CCCC=C1.
What is the InChIKey of N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine?
The InChIKey is DQEKXGBICRZAII-CBKLNMMKSA-N. The full InChI is InChI=1S/C26H36N2S/c1-5-27-22-16-9-8-10-18-24(22)29-20-14-7-6-11-19-25-26(2,3)21-15-12-13-17-23(21)28(25)4/h6-7,9,11-12,14-16,19,27H,5,8,10,13,17-18,20H2,1-4H3/b11-6+,14-7+,25-19+.
What are the key properties of N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine?
N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine has a molecular weight of 408.66 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine is sourced from PubChem (CID 142851764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).