sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride

C27H44ClNNaO4+ — CID 54603189

IUPACsodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.CC1OC(C)(C(=O)O)OC1C.Cl.[Na+]
InChIInChI=1S/C20H31N.C7H12O4.ClH.Na/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-4-5(2)11-7(3,10-4)6(8)9;;/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;4-5H,1-3H3,(H,8,9);1H;/q;;;+1
InChIKeyMKQRKTPPIPROER-UHFFFAOYSA-N
MW505.10 g/mol
LogP2.82
Rot. Bonds3

About sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride

sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride (PubChem CID 54603189) has the molecular formula C27H44ClNNaO4+ and a molecular weight of 505.10 g/mol. Its IUPAC name is sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namesodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride
PubChem CID54603189
Molecular FormulaC27H44ClNNaO4+
Molecular Weight505.10 g/mol
Exact Mass504.29
IUPAC Namesodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.CC1OC(C)(C(=O)O)OC1C.Cl.[Na+]
InChIInChI=1S/C20H31N.C7H12O4.ClH.Na/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-4-5(2)11-7(3,10-4)6(8)9;;/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;4-5H,1-3H3,(H,8,9);1H;/q;;;+1
InChIKeyMKQRKTPPIPROER-UHFFFAOYSA-N
XLogP2.82
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.10
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride?
The IUPAC name of sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride (CID 54603189) is sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride?
The canonical SMILES for sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride is CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.CC1OC(C)(C(=O)O)OC1C.Cl.[Na+].
What is the InChIKey of sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride?
The InChIKey is MKQRKTPPIPROER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N.C7H12O4.ClH.Na/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-4-5(2)11-7(3,10-4)6(8)9;;/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;4-5H,1-3H3,(H,8,9);1H;/q;;;+1.
What are the key properties of sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride?
sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride has a molecular weight of 505.10 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;2,4,5-trimethyl-1,3-dioxolane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 54603189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).