(3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one

C50H69N6O5+ — CID 144600791

IUPAC(3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one
SMILESC=N/C1=C\c2[nH]c(c(C(C)OCCCCCC)c2C)/C=c2\[nH]/c(c(CC)c2C)=C\C2=NC3=C(CC(=O)C3=C2C)C[C@@H](C)C1C.CC.CCC(=O)OC[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C38H50N4O2.C10H12N2O3.C2H6/c1-10-12-13-14-15-44-26(8)36-24(6)31-18-29(39-9)22(4)21(3)16-27-17-35(43)37-25(7)32(42-38(27)37)19-33-28(11-2)23(5)30(40-33)20-34(36)41-31;1-2-9(13)15-7-12-5-3-4-8(6-12)10(11)14;1-2/h18-22,26,40-41H,9-17H2,1-8H3;3-6H,2,7H2,1H3,(H-,11,14);1-2H3/p+1/b29-18-,30-20-,33-19-;;/t21-,22?,26?;;/m1../s1
InChIKeyXEUWJHWMBCVALR-IYMFQDSQSA-O
MW834.14 g/mol
LogP8.51
Rot. Bonds13

About (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one

(3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one (PubChem CID 144600791) has the molecular formula C50H69N6O5+ and a molecular weight of 834.14 g/mol. Its IUPAC name is (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one.

Molecular Properties

Compound Name(3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one
PubChem CID144600791
Molecular FormulaC50H69N6O5+
Molecular Weight834.14 g/mol
Exact Mass833.53
IUPAC Name(3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one
SMILESC=N/C1=C\c2[nH]c(c(C(C)OCCCCCC)c2C)/C=c2\[nH]/c(c(CC)c2C)=C\C2=NC3=C(CC(=O)C3=C2C)C[C@@H](C)C1C.CC.CCC(=O)OC[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C38H50N4O2.C10H12N2O3.C2H6/c1-10-12-13-14-15-44-26(8)36-24(6)31-18-29(39-9)22(4)21(3)16-27-17-35(43)37-25(7)32(42-38(27)37)19-33-28(11-2)23(5)30(40-33)20-34(36)41-31;1-2-9(13)15-7-12-5-3-4-8(6-12)10(11)14;1-2/h18-22,26,40-41H,9-17H2,1-8H3;3-6H,2,7H2,1H3,(H-,11,14);1-2H3/p+1/b29-18-,30-20-,33-19-;;/t21-,22?,26?;;/m1../s1
InChIKeyXEUWJHWMBCVALR-IYMFQDSQSA-O
XLogP8.51
TPSA155.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.14
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one with MolForge

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Related Compounds

(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one
CID 144600792
[3-[dimethylamino(hydroxy)methyl]pyridin-1-ium-1-yl]methyl 3-[(3S,11Z,15Z,18E)-22-amino-14-ethyl-9-(1-hexoxyethyl)-4,8,13,17,18-pentamethyl-20-oxo-23,24,25-triazapentacyclo[17.2.1.12,5.17,10.112,15]pentacosa-1(22),2(25),5,7,9,11,13,15,18-nonaen-3-yl]propanoate
CID 163712547
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
CID 90959667
3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
CID 91061955
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
3-[(21S,22S)-11-ethyl-16-[(1R)-1-hexoxyethyl]-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 135565956
3-[(21S,22S)-11-ethyl-16-[(1S)-1-hexoxyethyl]-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 135565955
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
methyl (17S,18S)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 10676487
(17S,18S)-12-ethenyl-7-ethyl-18-(2-formyloxyethyl)-3,8,13,17,20-pentamethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
CID 123848763

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one?
The IUPAC name of (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one (CID 144600791) is (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one.
What is the SMILES notation for (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one?
The canonical SMILES for (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one is C=N/C1=C\c2[nH]c(c(C(C)OCCCCCC)c2C)/C=c2\[nH]/c(c(CC)c2C)=C\C2=NC3=C(CC(=O)C3=C2C)C[C@@H](C)C1C.CC.CCC(=O)OC[n+]1cccc(C(N)=O)c1.
What is the InChIKey of (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one?
The InChIKey is XEUWJHWMBCVALR-IYMFQDSQSA-O. The full InChI is InChI=1S/C38H50N4O2.C10H12N2O3.C2H6/c1-10-12-13-14-15-44-26(8)36-24(6)31-18-29(39-9)22(4)21(3)16-27-17-35(43)37-25(7)32(42-38(27)37)19-33-28(11-2)23(5)30(40-33)20-34(36)41-31;1-2-9(13)15-7-12-5-3-4-8(6-12)10(11)14;1-2/h18-22,26,40-41H,9-17H2,1-8H3;3-6H,2,7H2,1H3,(H-,11,14);1-2H3/p+1/b29-18-,30-20-,33-19-;;/t21-,22?,26?;;/m1../s1.
What are the key properties of (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one?
(3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one has a molecular weight of 834.14 g/mol, XLogP of 8.51, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylpyridin-1-ium-1-yl)methyl propanoate;ethane;(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one is sourced from PubChem (CID 144600791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).