CID 11578830

C69H19NO3 — CID 11578830

IUPAC—
SMILESCOCCOCCOCC[15N]1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1
InChIInChI=1S/C69H19NO3/c1-71-4-5-73-7-6-72-3-2-70-8-68-64-56-48-38-28-20-12-10-11-14-18-16(12)24-32-26(18)36-30-22(14)23-15(11)19-17-13(10)21(20)29-35-25(17)33-27(19)37-31(23)41-40(30)50-44(36)54-46(32)52(42(48)34(24)28)60(64)62(54)66-58(50)59-51(41)45(37)55-47(33)53-43(35)49(39(29)38)57(56)65(68)61(53)63(55)67(59)69(66,68)9-70/h2-9H2,1H3/i70+1
InChIKeyUCCLGPFVIZZVRL-XIORIMQLSA-N
MW910.91 g/mol
LogP16.29
Rot. Bonds9

About CID 11578830

CID 11578830 (PubChem CID 11578830) has the molecular formula C69H19NO3 and a molecular weight of 910.91 g/mol.

Molecular Properties

Compound NameCID 11578830
PubChem CID11578830
Molecular FormulaC69H19NO3
Molecular Weight910.91 g/mol
Exact Mass910.13
IUPAC Name—
SMILESCOCCOCCOCC[15N]1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1
InChIInChI=1S/C69H19NO3/c1-71-4-5-73-7-6-72-3-2-70-8-68-64-56-48-38-28-20-12-10-11-14-18-16(12)24-32-26(18)36-30-22(14)23-15(11)19-17-13(10)21(20)29-35-25(17)33-27(19)37-31(23)41-40(30)50-44(36)54-46(32)52(42(48)34(24)28)60(64)62(54)66-58(50)59-51(41)45(37)55-47(33)53-43(35)49(39(29)38)57(56)65(68)61(53)63(55)67(59)69(66,68)9-70/h2-9H2,1H3/i70+1
InChIKeyUCCLGPFVIZZVRL-XIORIMQLSA-N
XLogP16.29
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.91
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[65-[2-[2-(2-Aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride
CID 53319091
2-[2-[2-[48-[2-[2-(2-Aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride
CID 53324393
CID 49796653
CID 49796653
2-[2-[2-[48-[2-[2-(2-Aminoethoxy)ethoxy]ethyl]-14,48-diazatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dihydrochloride
CID 49796654
CID 49796655
CID 49796655
2-[2-[2-[65-[2-[2-(2-Aminoethoxy)ethoxy]ethyl]-45,65-diazatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dihydrochloride
CID 49796658
CID 53319099
CID 53319099
CID 53324398
CID 53324398
5,6-Methano-9-azoniaacenaphtho[3,2,1,8-cdefg]cyclopenta[jkl]cyclopent[4,5]acenaphtho[3,2,1,8-opqra]triphenylenium, 7b,8,9,10,10a,12-hexahydro-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-methyl-
CID 479959
CID 44265643
CID 44265643
CID 44265645
CID 44265645
CID 44265667
CID 44265667

Frequently Asked Questions

What is the IUPAC name of CID 11578830?
The IUPAC name of CID 11578830 (CID 11578830) is not available.
What is the SMILES notation for CID 11578830?
The canonical SMILES for CID 11578830 is COCCOCCOCC[15N]1CC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73C1.
What is the InChIKey of CID 11578830?
The InChIKey is UCCLGPFVIZZVRL-XIORIMQLSA-N. The full InChI is InChI=1S/C69H19NO3/c1-71-4-5-73-7-6-72-3-2-70-8-68-64-56-48-38-28-20-12-10-11-14-18-16(12)24-32-26(18)36-30-22(14)23-15(11)19-17-13(10)21(20)29-35-25(17)33-27(19)37-31(23)41-40(30)50-44(36)54-46(32)52(42(48)34(24)28)60(64)62(54)66-58(50)59-51(41)45(37)55-47(33)53-43(35)49(39(29)38)57(56)65(68)61(53)63(55)67(59)69(66,68)9-70/h2-9H2,1H3/i70+1.
What are the key properties of CID 11578830?
CID 11578830 has a molecular weight of 910.91 g/mol, XLogP of 16.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11578830 is sourced from PubChem (CID 11578830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).