1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate

C23H46N2O3S — CID 143706606

IUPAC1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate
SMILESC=C(/C=C\C(CCC(C)C)=C(C)C)c1cccc(N)c1.COCN(C)C.O.O.S.[H][H]
InChIInChI=1S/C19H27N.C4H11NO.2H2O.H2S.H2/c1-14(2)9-11-17(15(3)4)12-10-16(5)18-7-6-8-19(20)13-18;1-5(2)4-6-3;;;;/h6-8,10,12-14H,5,9,11,20H2,1-4H3;4H2,1-3H3;3*1H2;1H/b12-10-;;;;;
InChIKeyMOKXCDNQIIPPRH-ZEXMCBHFSA-N
MW430.70 g/mol
LogP4.47
Rot. Bonds8

About 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate

1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate (PubChem CID 143706606) has the molecular formula C23H46N2O3S and a molecular weight of 430.70 g/mol. Its IUPAC name is 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate.

Molecular Properties

Compound Name1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate
PubChem CID143706606
Molecular FormulaC23H46N2O3S
Molecular Weight430.70 g/mol
Exact Mass430.32
IUPAC Name1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate
SMILESC=C(/C=C\C(CCC(C)C)=C(C)C)c1cccc(N)c1.COCN(C)C.O.O.S.[H][H]
InChIInChI=1S/C19H27N.C4H11NO.2H2O.H2S.H2/c1-14(2)9-11-17(15(3)4)12-10-16(5)18-7-6-8-19(20)13-18;1-5(2)4-6-3;;;;/h6-8,10,12-14H,5,9,11,20H2,1-4H3;4H2,1-3H3;3*1H2;1H/b12-10-;;;;;
InChIKeyMOKXCDNQIIPPRH-ZEXMCBHFSA-N
XLogP4.47
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.70
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methylpropyl)prop-2-enamide
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CID 83525120

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate?
The IUPAC name of 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate (CID 143706606) is 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate.
What is the SMILES notation for 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate?
The canonical SMILES for 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate is C=C(/C=C\C(CCC(C)C)=C(C)C)c1cccc(N)c1.COCN(C)C.O.O.S.[H][H].
What is the InChIKey of 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate?
The InChIKey is MOKXCDNQIIPPRH-ZEXMCBHFSA-N. The full InChI is InChI=1S/C19H27N.C4H11NO.2H2O.H2S.H2/c1-14(2)9-11-17(15(3)4)12-10-16(5)18-7-6-8-19(20)13-18;1-5(2)4-6-3;;;;/h6-8,10,12-14H,5,9,11,20H2,1-4H3;4H2,1-3H3;3*1H2;1H/b12-10-;;;;;.
What are the key properties of 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate?
1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate has a molecular weight of 430.70 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N,N-dimethylmethanamine;3-[(3Z)-8-methyl-5-propan-2-ylidenenona-1,3-dien-2-yl]aniline;molecular hydrogen;sulfane;dihydrate is sourced from PubChem (CID 143706606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).