(1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine

C34H58ClN5 — CID 143279793

IUPAC(1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine
SMILESC/C=C(NCC1CCCCC1)\C(/C=C(/C)CN1CCN(C2CCN(C/C(C)=C/C=C(\C)Cl)CC2)C(C)C1)=C\NC
InChIInChI=1S/C34H58ClN5/c1-7-34(37-22-31-11-9-8-10-12-31)32(23-36-6)21-28(3)25-39-19-20-40(30(5)26-39)33-15-17-38(18-16-33)24-27(2)13-14-29(4)35/h7,13-14,21,23,30-31,33,36-37H,8-12,15-20,22,24-26H2,1-6H3/b27-13+,28-21-,29-14+,32-23+,34-7+
InChIKeyBWUDQBRWXACKTE-LYAASHMCSA-N
MW572.33 g/mol
LogP6.67
Rot. Bonds12

About (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine

(1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine (PubChem CID 143279793) has the molecular formula C34H58ClN5 and a molecular weight of 572.33 g/mol. Its IUPAC name is (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine
PubChem CID143279793
Molecular FormulaC34H58ClN5
Molecular Weight572.33 g/mol
Exact Mass571.44
IUPAC Name(1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine
SMILESC/C=C(NCC1CCCCC1)\C(/C=C(/C)CN1CCN(C2CCN(C/C(C)=C/C=C(\C)Cl)CC2)C(C)C1)=C\NC
InChIInChI=1S/C34H58ClN5/c1-7-34(37-22-31-11-9-8-10-12-31)32(23-36-6)21-28(3)25-39-19-20-40(30(5)26-39)33-15-17-38(18-16-33)24-27(2)13-14-29(4)35/h7,13-14,21,23,30-31,33,36-37H,8-12,15-20,22,24-26H2,1-6H3/b27-13+,28-21-,29-14+,32-23+,34-7+
InChIKeyBWUDQBRWXACKTE-LYAASHMCSA-N
XLogP6.67
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.33
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine?
The IUPAC name of (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine (CID 143279793) is (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine?
The canonical SMILES for (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine is C/C=C(NCC1CCCCC1)\C(/C=C(/C)CN1CCN(C2CCN(C/C(C)=C/C=C(\C)Cl)CC2)C(C)C1)=C\NC.
What is the InChIKey of (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine?
The InChIKey is BWUDQBRWXACKTE-LYAASHMCSA-N. The full InChI is InChI=1S/C34H58ClN5/c1-7-34(37-22-31-11-9-8-10-12-31)32(23-36-6)21-28(3)25-39-19-20-40(30(5)26-39)33-15-17-38(18-16-33)24-27(2)13-14-29(4)35/h7,13-14,21,23,30-31,33,36-37H,8-12,15-20,22,24-26H2,1-6H3/b27-13+,28-21-,29-14+,32-23+,34-7+.
What are the key properties of (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine?
(1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine has a molecular weight of 572.33 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine is sourced from PubChem (CID 143279793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).