N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine

C31H45F2N3 — CID 163248400

IUPACN'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
SMILESC/C=C(C)\C(=C/C)C/N=C(/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1)C1=CCCC=C1
InChIInChI=1S/C31H45F2N3/c1-6-24(4)27(7-2)23-35-30(28-12-10-9-11-13-28)21-26(22-31(32)33)20-25-14-16-29(17-15-25)36(8-3)19-18-34-5/h6-7,10,12-14,16-17,21,25,31,34H,8-9,11,15,18-20,22-23H2,1-5H3/b24-6-,26-21-,27-7-,35-30-/t25-/m0/s1
InChIKeyLRYOOOZAGVPOHU-ZSIKVHIRSA-N
MW497.72 g/mol
LogP7.59
Rot. Bonds14

About N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine

N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine (PubChem CID 163248400) has the molecular formula C31H45F2N3 and a molecular weight of 497.72 g/mol. Its IUPAC name is N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
PubChem CID163248400
Molecular FormulaC31H45F2N3
Molecular Weight497.72 g/mol
Exact Mass497.36
IUPAC NameN'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
SMILESC/C=C(C)\C(=C/C)C/N=C(/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1)C1=CCCC=C1
InChIInChI=1S/C31H45F2N3/c1-6-24(4)27(7-2)23-35-30(28-12-10-9-11-13-28)21-26(22-31(32)33)20-25-14-16-29(17-15-25)36(8-3)19-18-34-5/h6-7,10,12-14,16-17,21,25,31,34H,8-9,11,15,18-20,22-23H2,1-5H3/b24-6-,26-21-,27-7-,35-30-/t25-/m0/s1
InChIKeyLRYOOOZAGVPOHU-ZSIKVHIRSA-N
XLogP7.59
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine?
The IUPAC name of N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine (CID 163248400) is N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine is C/C=C(C)\C(=C/C)C/N=C(/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1)C1=CCCC=C1.
What is the InChIKey of N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine?
The InChIKey is LRYOOOZAGVPOHU-ZSIKVHIRSA-N. The full InChI is InChI=1S/C31H45F2N3/c1-6-24(4)27(7-2)23-35-30(28-12-10-9-11-13-28)21-26(22-31(32)33)20-25-14-16-29(17-15-25)36(8-3)19-18-34-5/h6-7,10,12-14,16-17,21,25,31,34H,8-9,11,15,18-20,22-23H2,1-5H3/b24-6-,26-21-,27-7-,35-30-/t25-/m0/s1.
What are the key properties of N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine?
N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine has a molecular weight of 497.72 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 163248400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).