N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine

C111H213N5S5 — CID 167690078

IUPACN-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSSCCN(C)CCC(CCCCCCCCC)CCCCCCCC1CC1CCCCCCCC.CCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSSc1ccccn1.CCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)N(C)CCS
InChIInChI=1S/C54H106N2S2.C31H63NS.C26H44N2S2/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-28-34-39-45-55(4)47-49-57-58-50-48-56(5)46-44-52(40-35-30-27-16-13-10-7-2)41-36-31-29-33-38-43-54-51-53(54)42-37-32-17-14-11-8-3;1-4-6-8-10-12-16-20-24-31(32(3)26-27-33)25-21-17-13-15-19-23-30-28-29(30)22-18-14-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(2)24-25-29-30-26-21-18-19-22-27-26/h18-19,21-22,52-54H,6-17,20,23-51H2,1-5H3;29-31,33H,4-28H2,1-3H3;7-8,10-11,18-19,21-22H,3-6,9,12-17,20,23-25H2,1-2H3/b19-18-,22-21-;;8-7-,11-10-
InChIKeyWUIADLBAHGIQFN-OZOHXGDASA-N
MW1778.29 g/mol
LogP37.35
Rot. Bonds94

About N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine

N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine (PubChem CID 167690078) has the molecular formula C111H213N5S5 and a molecular weight of 1778.29 g/mol. Its IUPAC name is N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine
PubChem CID167690078
Molecular FormulaC111H213N5S5
Molecular Weight1778.29 g/mol
Exact Mass1776.54
IUPAC NameN-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSSCCN(C)CCC(CCCCCCCCC)CCCCCCCC1CC1CCCCCCCC.CCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSSc1ccccn1.CCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)N(C)CCS
InChIInChI=1S/C54H106N2S2.C31H63NS.C26H44N2S2/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-28-34-39-45-55(4)47-49-57-58-50-48-56(5)46-44-52(40-35-30-27-16-13-10-7-2)41-36-31-29-33-38-43-54-51-53(54)42-37-32-17-14-11-8-3;1-4-6-8-10-12-16-20-24-31(32(3)26-27-33)25-21-17-13-15-19-23-30-28-29(30)22-18-14-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(2)24-25-29-30-26-21-18-19-22-27-26/h18-19,21-22,52-54H,6-17,20,23-51H2,1-5H3;29-31,33H,4-28H2,1-3H3;7-8,10-11,18-19,21-22H,3-6,9,12-17,20,23-25H2,1-2H3/b19-18-,22-21-;;8-7-,11-10-
InChIKeyWUIADLBAHGIQFN-OZOHXGDASA-N
XLogP37.35
TPSA25.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds94
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001778.29
LogP ≤ 537.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine?
The IUPAC name of N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine (CID 167690078) is N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine.
What is the SMILES notation for N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine?
The canonical SMILES for N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSSCCN(C)CCC(CCCCCCCCC)CCCCCCCC1CC1CCCCCCCC.CCCCC/C=C\C/C=C\CCCCCCCCN(C)CCSSc1ccccn1.CCCCCCCCCC(CCCCCCCC1CC1CCCCCCCC)N(C)CCS.
What is the InChIKey of N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine?
The InChIKey is WUIADLBAHGIQFN-OZOHXGDASA-N. The full InChI is InChI=1S/C54H106N2S2.C31H63NS.C26H44N2S2/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-28-34-39-45-55(4)47-49-57-58-50-48-56(5)46-44-52(40-35-30-27-16-13-10-7-2)41-36-31-29-33-38-43-54-51-53(54)42-37-32-17-14-11-8-3;1-4-6-8-10-12-16-20-24-31(32(3)26-27-33)25-21-17-13-15-19-23-30-28-29(30)22-18-14-11-9-7-5-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-28(2)24-25-29-30-26-21-18-19-22-27-26/h18-19,21-22,52-54H,6-17,20,23-51H2,1-5H3;29-31,33H,4-28H2,1-3H3;7-8,10-11,18-19,21-22H,3-6,9,12-17,20,23-25H2,1-2H3/b19-18-,22-21-;;8-7-,11-10-.
What are the key properties of N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine?
N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine has a molecular weight of 1778.29 g/mol, XLogP of 37.35, 94 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine is sourced from PubChem (CID 167690078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).