(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide

C33H57Cl2FN6O — CID 143280112

IUPAC(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide
SMILESC=CN(C)C(/C=C(/Cl)CN1CCN(C2CCN(CC(/C(C)=C\C(Cl)=C/C)=C(/C)F)CC2)C(CC)C1)=C/N.CC.CNC=O
InChIInChI=1S/C29H46Cl2FN5.C2H5NO.C2H6/c1-7-24(30)16-22(4)29(23(5)32)21-35-12-10-27(11-13-35)37-15-14-36(20-26(37)8-2)19-25(31)17-28(18-33)34(6)9-3;1-3-2-4;1-2/h7,9,16-18,26-27H,3,8,10-15,19-21,33H2,1-2,4-6H3;2H,1H3,(H,3,4);1-2H3/b22-16-,24-7+,25-17+,28-18+,29-23+;;
InChIKeyHTBFTMSZLUGYGG-NXNYIGQASA-N
MW643.76 g/mol
LogP6.57
Rot. Bonds12

About (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide

(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide (PubChem CID 143280112) has the molecular formula C33H57Cl2FN6O and a molecular weight of 643.76 g/mol. Its IUPAC name is (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide.

Molecular Properties

Compound Name(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide
PubChem CID143280112
Molecular FormulaC33H57Cl2FN6O
Molecular Weight643.76 g/mol
Exact Mass642.40
IUPAC Name(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide
SMILESC=CN(C)C(/C=C(/Cl)CN1CCN(C2CCN(CC(/C(C)=C\C(Cl)=C/C)=C(/C)F)CC2)C(CC)C1)=C/N.CC.CNC=O
InChIInChI=1S/C29H46Cl2FN5.C2H5NO.C2H6/c1-7-24(30)16-22(4)29(23(5)32)21-35-12-10-27(11-13-35)37-15-14-36(20-26(37)8-2)19-25(31)17-28(18-33)34(6)9-3;1-3-2-4;1-2/h7,9,16-18,26-27H,3,8,10-15,19-21,33H2,1-2,4-6H3;2H,1H3,(H,3,4);1-2H3/b22-16-,24-7+,25-17+,28-18+,29-23+;;
InChIKeyHTBFTMSZLUGYGG-NXNYIGQASA-N
XLogP6.57
TPSA68.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide?
The IUPAC name of (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide (CID 143280112) is (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide.
What is the SMILES notation for (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide?
The canonical SMILES for (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide is C=CN(C)C(/C=C(/Cl)CN1CCN(C2CCN(CC(/C(C)=C\C(Cl)=C/C)=C(/C)F)CC2)C(CC)C1)=C/N.CC.CNC=O.
What is the InChIKey of (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide?
The InChIKey is HTBFTMSZLUGYGG-NXNYIGQASA-N. The full InChI is InChI=1S/C29H46Cl2FN5.C2H5NO.C2H6/c1-7-24(30)16-22(4)29(23(5)32)21-35-12-10-27(11-13-35)37-15-14-36(20-26(37)8-2)19-25(31)17-28(18-33)34(6)9-3;1-3-2-4;1-2/h7,9,16-18,26-27H,3,8,10-15,19-21,33H2,1-2,4-6H3;2H,1H3,(H,3,4);1-2H3/b22-16-,24-7+,25-17+,28-18+,29-23+;;.
What are the key properties of (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide?
(1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide has a molecular weight of 643.76 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-chloro-5-[4-[1-[(2Z,3Z,5E)-5-chloro-2-(1-fluoroethylidene)-3-methylhepta-3,5-dienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-N-ethenyl-2-N-methylpenta-1,3-diene-1,2-diamine;ethane;N-methylformamide is sourced from PubChem (CID 143280112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).