2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine

C50H96N4 — CID 156749374

IUPAC2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine
SMILESC=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCC)CCC(=C)C1CCN(C2CCN(CC)CC2)CC1.C=CC(CN)C1CCC1.CN
InChIInChI=1S/C41H76N2.C8H15N.CH5N/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-37(4)25-27-39(23-7-2)28-26-38(5)40-29-35-43(36-30-40)41-31-33-42(8-3)34-32-41;1-2-7(6-9)8-4-3-5-8;1-2/h12-13,39-41H,4-11,14-36H2,1-3H3;2,7-8H,1,3-6,9H2;2H2,1H3/b13-12-;;
InChIKeyLAYBKZWXQWPBOZ-RWYDNECBSA-N
MW753.35 g/mol
LogP13.43
Rot. Bonds29

About 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine

2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine (PubChem CID 156749374) has the molecular formula C50H96N4 and a molecular weight of 753.35 g/mol. Its IUPAC name is 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine.

Molecular Properties

Compound Name2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine
PubChem CID156749374
Molecular FormulaC50H96N4
Molecular Weight753.35 g/mol
Exact Mass752.76
IUPAC Name2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine
SMILESC=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCC)CCC(=C)C1CCN(C2CCN(CC)CC2)CC1.C=CC(CN)C1CCC1.CN
InChIInChI=1S/C41H76N2.C8H15N.CH5N/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-37(4)25-27-39(23-7-2)28-26-38(5)40-29-35-43(36-30-40)41-31-33-42(8-3)34-32-41;1-2-7(6-9)8-4-3-5-8;1-2/h12-13,39-41H,4-11,14-36H2,1-3H3;2,7-8H,1,3-6,9H2;2H2,1H3/b13-12-;;
InChIKeyLAYBKZWXQWPBOZ-RWYDNECBSA-N
XLogP13.43
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.35
LogP ≤ 513.43
H-Bond Donors ≤ 52
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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Related Compounds

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CID 156749380
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate
CID 176584135
18,23-dimethylidene-20-propyltetracontane
CID 164602954
2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 139882757
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
22-butyl-N-methyl-19-methylideneoctacosan-10-amine;1-decylpyrrolidine;5-ethylundec-1-ene;formaldehyde;propane
CID 157042589
[(14Z,17Z)-1-[butyl(methyl)phosphoryl]-6-methylidenetricosa-14,17-dien-3-yl]cyclopropane
CID 155107855
[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 176968823
(Z)-1-[1-(1-hydroxyprop-2-enyl)imidazolidin-2-yl]octadec-9-en-1-one
CID 174572597
(Z)-8-[3-(2-ethyl-4-methylcyclopenten-1-yl)propyl]-5,11-dimethylidene-N,N-dipropyloctacos-22-en-1-amine
CID 156749378
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine?
The IUPAC name of 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine (CID 156749374) is 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine.
What is the SMILES notation for 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine?
The canonical SMILES for 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine is C=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCC)CCC(=C)C1CCN(C2CCN(CC)CC2)CC1.C=CC(CN)C1CCC1.CN.
What is the InChIKey of 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine?
The InChIKey is LAYBKZWXQWPBOZ-RWYDNECBSA-N. The full InChI is InChI=1S/C41H76N2.C8H15N.CH5N/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-37(4)25-27-39(23-7-2)28-26-38(5)40-29-35-43(36-30-40)41-31-33-42(8-3)34-32-41;1-2-7(6-9)8-4-3-5-8;1-2/h12-13,39-41H,4-11,14-36H2,1-3H3;2,7-8H,1,3-6,9H2;2H2,1H3/b13-12-;;.
What are the key properties of 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine?
2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine has a molecular weight of 753.35 g/mol, XLogP of 13.43, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine is sourced from PubChem (CID 156749374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).