acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane

C59H115N9O13 — CID 144618293

IUPACacetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane
SMILESC=O.CC.CC(/C=C/C1CC2(CCO1)OC2C)=C\CC(C)C(C)CC(CO)NC(=O)/C=C\C(C)C.CC=O.CCC.CN.CNCCCC(CCCCCCN)c1ccc(COC(=O)NNC)cc1.NC=O.NC=O.NC=O.O=CO
InChIInChI=1S/C26H43NO4.C20H36N4O2.C3H8.C2H4O.C2H6.3CH3NO.CH5N.CH2O2.CH2O/c1-18(2)7-12-25(29)27-23(17-28)15-21(5)20(4)10-8-19(3)9-11-24-16-26(13-14-30-24)22(6)31-26;1-22-15-7-9-18(8-5-3-4-6-14-21)19-12-10-17(11-13-19)16-26-20(25)24-23-2;1-3-2;1-2-3;1-2;3*2-1-3;1-2;2-1-3;1-2/h7-9,11-12,18,20-24,28H,10,13-17H2,1-6H3,(H,27,29);10-13,18,22-23H,3-9,14-16,21H2,1-2H3,(H,24,25);3H2,1-2H3;2H,1H3;1-2H3;3*1H,(H2,2,3);2H2,1H3;1H,(H,2,3);1H2/b11-9+,12-7-,19-8+;;;;;;;;;;
InChIKeyYIFSCGBVKLJTNV-RCLYVPTGSA-N
MW1158.62 g/mol
LogP6.65
Rot. Bonds25

About acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane

acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane (PubChem CID 144618293) has the molecular formula C59H115N9O13 and a molecular weight of 1158.62 g/mol. Its IUPAC name is acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane.

Molecular Properties

Compound Nameacetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane
PubChem CID144618293
Molecular FormulaC59H115N9O13
Molecular Weight1158.62 g/mol
Exact Mass1157.86
IUPAC Nameacetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane
SMILESC=O.CC.CC(/C=C/C1CC2(CCO1)OC2C)=C\CC(C)C(C)CC(CO)NC(=O)/C=C\C(C)C.CC=O.CCC.CN.CNCCCC(CCCCCCN)c1ccc(COC(=O)NNC)cc1.NC=O.NC=O.NC=O.O=CO
InChIInChI=1S/C26H43NO4.C20H36N4O2.C3H8.C2H4O.C2H6.3CH3NO.CH5N.CH2O2.CH2O/c1-18(2)7-12-25(29)27-23(17-28)15-21(5)20(4)10-8-19(3)9-11-24-16-26(13-14-30-24)22(6)31-26;1-22-15-7-9-18(8-5-3-4-6-14-21)19-12-10-17(11-13-19)16-26-20(25)24-23-2;1-3-2;1-2-3;1-2;3*2-1-3;1-2;2-1-3;1-2/h7-9,11-12,18,20-24,28H,10,13-17H2,1-6H3,(H,27,29);10-13,18,22-23H,3-9,14-16,21H2,1-2H3,(H,24,25);3H2,1-2H3;2H,1H3;1-2H3;3*1H,(H2,2,3);2H2,1H3;1H,(H,2,3);1H2/b11-9+,12-7-,19-8+;;;;;;;;;;
InChIKeyYIFSCGBVKLJTNV-RCLYVPTGSA-N
XLogP6.65
TPSA386.23 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001158.62
LogP ≤ 56.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane?
The IUPAC name of acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane (CID 144618293) is acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane.
What is the SMILES notation for acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane?
The canonical SMILES for acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane is C=O.CC.CC(/C=C/C1CC2(CCO1)OC2C)=C\CC(C)C(C)CC(CO)NC(=O)/C=C\C(C)C.CC=O.CCC.CN.CNCCCC(CCCCCCN)c1ccc(COC(=O)NNC)cc1.NC=O.NC=O.NC=O.O=CO.
What is the InChIKey of acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane?
The InChIKey is YIFSCGBVKLJTNV-RCLYVPTGSA-N. The full InChI is InChI=1S/C26H43NO4.C20H36N4O2.C3H8.C2H4O.C2H6.3CH3NO.CH5N.CH2O2.CH2O/c1-18(2)7-12-25(29)27-23(17-28)15-21(5)20(4)10-8-19(3)9-11-24-16-26(13-14-30-24)22(6)31-26;1-22-15-7-9-18(8-5-3-4-6-14-21)19-12-10-17(11-13-19)16-26-20(25)24-23-2;1-3-2;1-2-3;1-2;3*2-1-3;1-2;2-1-3;1-2/h7-9,11-12,18,20-24,28H,10,13-17H2,1-6H3,(H,27,29);10-13,18,22-23H,3-9,14-16,21H2,1-2H3,(H,24,25);3H2,1-2H3;2H,1H3;1-2H3;3*1H,(H2,2,3);2H2,1H3;1H,(H,2,3);1H2/b11-9+,12-7-,19-8+;;;;;;;;;;.
What are the key properties of acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane?
acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane has a molecular weight of 1158.62 g/mol, XLogP of 6.65, 25 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[4-[10-amino-1-(methylamino)decan-4-yl]phenyl]methyl N-(methylamino)carbamate;ethane;formaldehyde;formamide;formic acid;(Z)-N-[(7E,9E)-1-hydroxy-4,5,8-trimethyl-10-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)deca-7,9-dien-2-yl]-4-methylpent-2-enamide;methanamine;propane is sourced from PubChem (CID 144618293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).