17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine

C27H29NOS — CID 129262182

IUPAC17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine
SMILESCCCCCCCCNc1cc2cc3ccc4cc5cc(C)sc5cc4c3cc2o1
InChIInChI=1S/C27H29NOS/c1-3-4-5-6-7-8-11-28-27-15-21-13-19-9-10-20-14-22-12-18(2)30-26(22)17-24(20)23(19)16-25(21)29-27/h9-10,12-17,28H,3-8,11H2,1-2H3
InChIKeyWTIOJYWQLDDGQX-UHFFFAOYSA-N
MW415.60 g/mol
LogP9.03
Rot. Bonds8

About 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine

17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine (PubChem CID 129262182) has the molecular formula C27H29NOS and a molecular weight of 415.60 g/mol. Its IUPAC name is 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine.

Molecular Properties

Compound Name17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine
PubChem CID129262182
Molecular FormulaC27H29NOS
Molecular Weight415.60 g/mol
Exact Mass415.20
IUPAC Name17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine
SMILESCCCCCCCCNc1cc2cc3ccc4cc5cc(C)sc5cc4c3cc2o1
InChIInChI=1S/C27H29NOS/c1-3-4-5-6-7-8-11-28-27-15-21-13-19-9-10-20-14-22-12-18(2)30-26(22)17-24(20)23(19)16-25(21)29-27/h9-10,12-17,28H,3-8,11H2,1-2H3
InChIKeyWTIOJYWQLDDGQX-UHFFFAOYSA-N
XLogP9.03
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine with MolForge

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Related Compounds

6,18-dimethyl-N-octyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-17-amine
CID 126613999
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231
6,18-didodecyl-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410775
7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
CID 58568463
5-(5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-yl)-N-octylthiophen-2-amine
CID 144884039
6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411060
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
6,18-di(undecyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411074
N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine
CID 89117611
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
3-N,10-N-didodecylpicene-3,10-diamine
CID 58426475
6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410843

Frequently Asked Questions

What is the IUPAC name of 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine?
The IUPAC name of 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine (CID 129262182) is 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine.
What is the SMILES notation for 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine?
The canonical SMILES for 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine is CCCCCCCCNc1cc2cc3ccc4cc5cc(C)sc5cc4c3cc2o1.
What is the InChIKey of 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine?
The InChIKey is WTIOJYWQLDDGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NOS/c1-3-4-5-6-7-8-11-28-27-15-21-13-19-9-10-20-14-22-12-18(2)30-26(22)17-24(20)23(19)16-25(21)29-27/h9-10,12-17,28H,3-8,11H2,1-2H3.
What are the key properties of 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine?
17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine has a molecular weight of 415.60 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-N-octyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaen-6-amine is sourced from PubChem (CID 129262182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).