(9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine

C62H122N4 — CID 129286305

IUPAC(9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCC(NCCN1CCNCC1)C(N)(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C62H122N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61(65-57-60-66-58-55-64-56-59-66)62(63,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,61,64-65H,4-24,31-60,63H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyZWEUTUYMKACECS-IUPFWZBJSA-N
MW923.69 g/mol
LogP18.83
Rot. Bonds53

About (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine

(9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine (PubChem CID 129286305) has the molecular formula C62H122N4 and a molecular weight of 923.69 g/mol. Its IUPAC name is (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine.

Molecular Properties

Compound Name(9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine
PubChem CID129286305
Molecular FormulaC62H122N4
Molecular Weight923.69 g/mol
Exact Mass922.97
IUPAC Name(9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCC(NCCN1CCNCC1)C(N)(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C62H122N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61(65-57-60-66-58-55-64-56-59-66)62(63,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,61,64-65H,4-24,31-60,63H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyZWEUTUYMKACECS-IUPFWZBJSA-N
XLogP18.83
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.69
LogP ≤ 518.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine?
The IUPAC name of (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine (CID 129286305) is (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine.
What is the SMILES notation for (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine?
The canonical SMILES for (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine is CCCCCCCC/C=C\CCCCCCCCC(NCCN1CCNCC1)C(N)(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine?
The InChIKey is ZWEUTUYMKACECS-IUPFWZBJSA-N. The full InChI is InChI=1S/C62H122N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-61(65-57-60-66-58-55-64-56-59-66)62(63,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,61,64-65H,4-24,31-60,63H2,1-3H3/b28-25-,29-26-,30-27-.
What are the key properties of (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine?
(9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine has a molecular weight of 923.69 g/mol, XLogP of 18.83, 53 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine is sourced from PubChem (CID 129286305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).