(2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide

C32H61N5O3S — CID 142454401

IUPAC(2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide
SMILESC=C(CCC(C/C=C/CN1CCCCC1)C(C)CC)S/C(C)=C(N)/C=C\CC(C)C.CCC(N)=O.NC=O.NC=O
InChIInChI=1S/C27H48N2S.C3H7NO.2CH3NO/c1-7-23(4)26(15-9-12-21-29-19-10-8-11-20-29)18-17-24(5)30-25(6)27(28)16-13-14-22(2)3;1-2-3(4)5;2*2-1-3/h9,12-13,16,22-23,26H,5,7-8,10-11,14-15,17-21,28H2,1-4,6H3;2H2,1H3,(H2,4,5);2*1H,(H2,2,3)/b12-9+,16-13-,27-25-;;;
InChIKeyWXFAYSMNEWNUKD-QZZKGOGKSA-N
MW595.94 g/mol
LogP5.99
Rot. Bonds15

About (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide

(2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide (PubChem CID 142454401) has the molecular formula C32H61N5O3S and a molecular weight of 595.94 g/mol. Its IUPAC name is (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide.

Molecular Properties

Compound Name(2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide
PubChem CID142454401
Molecular FormulaC32H61N5O3S
Molecular Weight595.94 g/mol
Exact Mass595.45
IUPAC Name(2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide
SMILESC=C(CCC(C/C=C/CN1CCCCC1)C(C)CC)S/C(C)=C(N)/C=C\CC(C)C.CCC(N)=O.NC=O.NC=O
InChIInChI=1S/C27H48N2S.C3H7NO.2CH3NO/c1-7-23(4)26(15-9-12-21-29-19-10-8-11-20-29)18-17-24(5)30-25(6)27(28)16-13-14-22(2)3;1-2-3(4)5;2*2-1-3/h9,12-13,16,22-23,26H,5,7-8,10-11,14-15,17-21,28H2,1-4,6H3;2H2,1H3,(H2,4,5);2*1H,(H2,2,3)/b12-9+,16-13-,27-25-;;;
InChIKeyWXFAYSMNEWNUKD-QZZKGOGKSA-N
XLogP5.99
TPSA158.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.94
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide?
The IUPAC name of (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide (CID 142454401) is (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide.
What is the SMILES notation for (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide?
The canonical SMILES for (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide is C=C(CCC(C/C=C/CN1CCCCC1)C(C)CC)S/C(C)=C(N)/C=C\CC(C)C.CCC(N)=O.NC=O.NC=O.
What is the InChIKey of (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide?
The InChIKey is WXFAYSMNEWNUKD-QZZKGOGKSA-N. The full InChI is InChI=1S/C27H48N2S.C3H7NO.2CH3NO/c1-7-23(4)26(15-9-12-21-29-19-10-8-11-20-29)18-17-24(5)30-25(6)27(28)16-13-14-22(2)3;1-2-3(4)5;2*2-1-3/h9,12-13,16,22-23,26H,5,7-8,10-11,14-15,17-21,28H2,1-4,6H3;2H2,1H3,(H2,4,5);2*1H,(H2,2,3)/b12-9+,16-13-,27-25-;;;.
What are the key properties of (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide?
(2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide has a molecular weight of 595.94 g/mol, XLogP of 5.99, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-[(7E)-5-butan-2-yl-9-piperidin-1-ylnona-1,7-dien-2-yl]sulfanyl-7-methylocta-2,4-dien-3-amine;formamide;propanamide is sourced from PubChem (CID 142454401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).